CID 160903689

C420H244N12O16S16 — CID 160903689

IUPAC—
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc4c(s3)C3(c5ccccc5Oc5ccccc53)c3cc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)sc3C43c4ccccc4Oc4ccccc43)cc2)cc1.c1ccc(-c2cccc(N(c3ccccc3)c3cc4c(s3)C3(c5ccccc5Oc5ccccc53)c3cc(N(c5ccccc5)c5cccc(-c6ccccc6)c5)sc3C43c4ccccc4Oc4ccccc43)c2)cc1.c1ccc2c(c1)Oc1ccccc1C21c2cc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)sc2C2(c3ccccc3Oc3ccccc32)c2cc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)sc21.c1ccc2c(c1)Oc1ccccc1C21c2cc(-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)sc2C2(c3ccccc3Oc3ccccc32)c2cc(-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)sc21.c1ccc2c(c1)Oc1ccccc1C21c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)sc2C2(c3ccccc3Oc3ccccc32)c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)sc21.c1ccc2c(c1)Oc1ccccc1C21c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)sc2C2(c3ccccc3Oc3ccccc32)c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)sc21
InChIInChI=1S/2C70H38N2O4S2.2C70H38N2O2S4.2C70H46N2O2S2/c1-9-25-53-39(17-1)43-33-35-45-41-19-3-11-27-55(41)75-65(45)63(43)71(53)61-37-51-67(77-61)70(49-23-7-15-31-59(49)74-60-32-16-8-24-50(60)70)52-38-62(78-68(52)69(51)47-21-5-13-29-57(47)73-58-30-14-6-22-48(58)69)72-54-26-10-2-18-40(54)44-34-36-46-42-20-4-12-28-56(42)76-66(46)64(44)72;1-9-25-49-39(17-1)63-51(33-35-59-65(63)41-19-3-11-27-53(41)73-59)71(49)61-37-47-67(77-61)70(45-23-7-15-31-57(45)76-58-32-16-8-24-46(58)70)48-38-62(78-68(48)69(47)43-21-5-13-29-55(43)75-56-30-14-6-22-44(56)69)72-50-26-10-2-18-40(50)64-52(72)34-36-60-66(64)42-20-4-12-28-54(42)74-60;1-9-25-53-39(17-1)43-33-35-45-41-19-3-15-31-59(41)75-65(45)63(43)71(53)61-37-51-67(77-61)70(49-23-7-13-29-57(49)74-58-30-14-8-24-50(58)70)52-38-62(78-68(52)69(51)47-21-5-11-27-55(47)73-56-28-12-6-22-48(56)69)72-54-26-10-2-18-40(54)44-34-36-46-42-20-4-16-32-60(42)76-66(46)64(44)72;1-9-25-49-39(17-1)63-51(33-35-59-65(63)41-19-3-15-31-57(41)75-59)71(49)61-37-47-67(77-61)70(45-23-7-13-29-55(45)74-56-30-14-8-24-46(56)70)48-38-62(78-68(48)69(47)43-21-5-11-27-53(43)73-54-28-12-6-22-44(54)69)72-50-26-10-2-18-40(50)64-52(72)34-36-60-66(64)42-20-4-16-32-58(42)76-60;1-5-23-47(24-6-1)49-27-21-33-53(43-49)71(51-29-9-3-10-30-51)65-45-59-67(75-65)70(57-37-15-19-41-63(57)74-64-42-20-16-38-58(64)70)60-46-66(76-68(60)69(59)55-35-13-17-39-61(55)73-62-40-18-14-36-56(62)69)72(52-31-11-4-12-32-52)54-34-22-28-50(44-54)48-25-7-2-8-26-48;1-5-21-47(22-6-1)49-37-41-53(42-38-49)71(51-25-9-3-10-26-51)65-45-59-67(75-65)70(57-31-15-19-35-63(57)74-64-36-20-16-32-58(64)70)60-46-66(76-68(60)69(59)55-29-13-17-33-61(55)73-62-34-18-14-30-56(62)69)72(52-27-11-4-12-28-52)54-43-39-50(40-44-54)48-23-7-2-8-24-48/h4*1-38H;2*1-46H
InChIKeySPVQBSSYHXVBPC-UHFFFAOYSA-N
MW6227.71 g/mol
LogP116.99
Rot. Bonds24

About CID 160903689

CID 160903689 (PubChem CID 160903689) has the molecular formula C420H244N12O16S16 and a molecular weight of 6227.71 g/mol.

Molecular Properties

Compound NameCID 160903689
PubChem CID160903689
Molecular FormulaC420H244N12O16S16
Molecular Weight6227.71 g/mol
Exact Mass6221.42
IUPAC Name—
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc4c(s3)C3(c5ccccc5Oc5ccccc53)c3cc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)sc3C43c4ccccc4Oc4ccccc43)cc2)cc1.c1ccc(-c2cccc(N(c3ccccc3)c3cc4c(s3)C3(c5ccccc5Oc5ccccc53)c3cc(N(c5ccccc5)c5cccc(-c6ccccc6)c5)sc3C43c4ccccc4Oc4ccccc43)c2)cc1.c1ccc2c(c1)Oc1ccccc1C21c2cc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)sc2C2(c3ccccc3Oc3ccccc32)c2cc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)sc21.c1ccc2c(c1)Oc1ccccc1C21c2cc(-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)sc2C2(c3ccccc3Oc3ccccc32)c2cc(-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)sc21.c1ccc2c(c1)Oc1ccccc1C21c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)sc2C2(c3ccccc3Oc3ccccc32)c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)sc21.c1ccc2c(c1)Oc1ccccc1C21c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)sc2C2(c3ccccc3Oc3ccccc32)c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)sc21
InChIInChI=1S/2C70H38N2O4S2.2C70H38N2O2S4.2C70H46N2O2S2/c1-9-25-53-39(17-1)43-33-35-45-41-19-3-11-27-55(41)75-65(45)63(43)71(53)61-37-51-67(77-61)70(49-23-7-15-31-59(49)74-60-32-16-8-24-50(60)70)52-38-62(78-68(52)69(51)47-21-5-13-29-57(47)73-58-30-14-6-22-48(58)69)72-54-26-10-2-18-40(54)44-34-36-46-42-20-4-12-28-56(42)76-66(46)64(44)72;1-9-25-49-39(17-1)63-51(33-35-59-65(63)41-19-3-11-27-53(41)73-59)71(49)61-37-47-67(77-61)70(45-23-7-15-31-57(45)76-58-32-16-8-24-46(58)70)48-38-62(78-68(48)69(47)43-21-5-13-29-55(43)75-56-30-14-6-22-44(56)69)72-50-26-10-2-18-40(50)64-52(72)34-36-60-66(64)42-20-4-12-28-54(42)74-60;1-9-25-53-39(17-1)43-33-35-45-41-19-3-15-31-59(41)75-65(45)63(43)71(53)61-37-51-67(77-61)70(49-23-7-13-29-57(49)74-58-30-14-8-24-50(58)70)52-38-62(78-68(52)69(51)47-21-5-11-27-55(47)73-56-28-12-6-22-48(56)69)72-54-26-10-2-18-40(54)44-34-36-46-42-20-4-16-32-60(42)76-66(46)64(44)72;1-9-25-49-39(17-1)63-51(33-35-59-65(63)41-19-3-15-31-57(41)75-59)71(49)61-37-47-67(77-61)70(45-23-7-13-29-55(45)74-56-30-14-8-24-46(56)70)48-38-62(78-68(48)69(47)43-21-5-11-27-53(43)73-54-28-12-6-22-44(54)69)72-50-26-10-2-18-40(50)64-52(72)34-36-60-66(64)42-20-4-16-32-58(42)76-60;1-5-23-47(24-6-1)49-27-21-33-53(43-49)71(51-29-9-3-10-30-51)65-45-59-67(75-65)70(57-37-15-19-41-63(57)74-64-42-20-16-38-58(64)70)60-46-66(76-68(60)69(59)55-35-13-17-39-61(55)73-62-40-18-14-36-56(62)69)72(52-31-11-4-12-32-52)54-34-22-28-50(44-54)48-25-7-2-8-26-48;1-5-21-47(22-6-1)49-37-41-53(42-38-49)71(51-25-9-3-10-26-51)65-45-59-67(75-65)70(57-31-15-19-35-63(57)74-64-36-20-16-32-58(64)70)60-46-66(76-68(60)69(59)55-29-13-17-33-61(55)73-62-34-18-14-30-56(62)69)72(52-27-11-4-12-28-52)54-43-39-50(40-44-54)48-23-7-2-8-24-48/h4*1-38H;2*1-46H
InChIKeySPVQBSSYHXVBPC-UHFFFAOYSA-N
XLogP116.99
TPSA215.72 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds24
Heavy Atoms464
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006227.71
LogP ≤ 5116.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

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Related Compounds

CID 157315185
CID 157315185
N-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline
CID 118405520
N-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 118405592
CID 158445752
CID 158445752
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 163943573
12-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;5-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole;9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]carbazole;9-[4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]carbazole
CID 163531287
10-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole;12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole;7-[2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole;14-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 165093291
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 159292400
1-N-dibenzofuran-4-yl-3-N-dibenzothiophen-2-yl-3-N-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-1-N-phenylbenzene-1,3-diamine;3-N-(8-dibenzofuran-2-yldibenzothiophen-2-yl)-3-N-dibenzothiophen-2-yl-1-N,1-N-diphenylbenzene-1,3-diamine;3-N-dibenzothiophen-2-yl-3-N-(8-dibenzothiophen-2-yldibenzothiophen-1-yl)-1-N,1-N-diphenylbenzene-1,3-diamine;3-N-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine;1-N,1-N,3-N-triphenyl-3-N-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]benzene-1,3-diamine
CID 160796602
20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene
CID 157244827
N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 161408674
N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine;N-[3-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine;9-phenyl-N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine
CID 158890240

Frequently Asked Questions

What is the IUPAC name of CID 160903689?
The IUPAC name of CID 160903689 (CID 160903689) is not available.
What is the SMILES notation for CID 160903689?
The canonical SMILES for CID 160903689 is c1ccc(-c2ccc(N(c3ccccc3)c3cc4c(s3)C3(c5ccccc5Oc5ccccc53)c3cc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)sc3C43c4ccccc4Oc4ccccc43)cc2)cc1.c1ccc(-c2cccc(N(c3ccccc3)c3cc4c(s3)C3(c5ccccc5Oc5ccccc53)c3cc(N(c5ccccc5)c5cccc(-c6ccccc6)c5)sc3C43c4ccccc4Oc4ccccc43)c2)cc1.c1ccc2c(c1)Oc1ccccc1C21c2cc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)sc2C2(c3ccccc3Oc3ccccc32)c2cc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)sc21.c1ccc2c(c1)Oc1ccccc1C21c2cc(-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)sc2C2(c3ccccc3Oc3ccccc32)c2cc(-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)sc21.c1ccc2c(c1)Oc1ccccc1C21c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)sc2C2(c3ccccc3Oc3ccccc32)c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)sc21.c1ccc2c(c1)Oc1ccccc1C21c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)sc2C2(c3ccccc3Oc3ccccc32)c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)sc21.
What is the InChIKey of CID 160903689?
The InChIKey is SPVQBSSYHXVBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C70H38N2O4S2.2C70H38N2O2S4.2C70H46N2O2S2/c1-9-25-53-39(17-1)43-33-35-45-41-19-3-11-27-55(41)75-65(45)63(43)71(53)61-37-51-67(77-61)70(49-23-7-15-31-59(49)74-60-32-16-8-24-50(60)70)52-38-62(78-68(52)69(51)47-21-5-13-29-57(47)73-58-30-14-6-22-48(58)69)72-54-26-10-2-18-40(54)44-34-36-46-42-20-4-12-28-56(42)76-66(46)64(44)72;1-9-25-49-39(17-1)63-51(33-35-59-65(63)41-19-3-11-27-53(41)73-59)71(49)61-37-47-67(77-61)70(45-23-7-15-31-57(45)76-58-32-16-8-24-46(58)70)48-38-62(78-68(48)69(47)43-21-5-13-29-55(43)75-56-30-14-6-22-44(56)69)72-50-26-10-2-18-40(50)64-52(72)34-36-60-66(64)42-20-4-12-28-54(42)74-60;1-9-25-53-39(17-1)43-33-35-45-41-19-3-15-31-59(41)75-65(45)63(43)71(53)61-37-51-67(77-61)70(49-23-7-13-29-57(49)74-58-30-14-8-24-50(58)70)52-38-62(78-68(52)69(51)47-21-5-11-27-55(47)73-56-28-12-6-22-48(56)69)72-54-26-10-2-18-40(54)44-34-36-46-42-20-4-16-32-60(42)76-66(46)64(44)72;1-9-25-49-39(17-1)63-51(33-35-59-65(63)41-19-3-15-31-57(41)75-59)71(49)61-37-47-67(77-61)70(45-23-7-13-29-55(45)74-56-30-14-8-24-46(56)70)48-38-62(78-68(48)69(47)43-21-5-11-27-53(43)73-54-28-12-6-22-44(54)69)72-50-26-10-2-18-40(50)64-52(72)34-36-60-66(64)42-20-4-16-32-58(42)76-60;1-5-23-47(24-6-1)49-27-21-33-53(43-49)71(51-29-9-3-10-30-51)65-45-59-67(75-65)70(57-37-15-19-41-63(57)74-64-42-20-16-38-58(64)70)60-46-66(76-68(60)69(59)55-35-13-17-39-61(55)73-62-40-18-14-36-56(62)69)72(52-31-11-4-12-32-52)54-34-22-28-50(44-54)48-25-7-2-8-26-48;1-5-21-47(22-6-1)49-37-41-53(42-38-49)71(51-25-9-3-10-26-51)65-45-59-67(75-65)70(57-31-15-19-35-63(57)74-64-36-20-16-32-58(64)70)60-46-66(76-68(60)69(59)55-29-13-17-33-61(55)73-62-34-18-14-30-56(62)69)72(52-27-11-4-12-28-52)54-43-39-50(40-44-54)48-23-7-2-8-24-48/h4*1-38H;2*1-46H.
What are the key properties of CID 160903689?
CID 160903689 has a molecular weight of 6227.71 g/mol, XLogP of 116.99, 24 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160903689 is sourced from PubChem (CID 160903689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).