CID 160983570

C398H261N13 — CID 160983570

IUPAC—
SMILESc1ccc(-n2c(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4C4(c5ccccc5-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc54)c4cc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)ccc43)nc3ccccc32)cc1.c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccc(N(c4ccccc4)c4cccc5ccccc45)cc2C32c3ccccc3-c3ccccc32)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)c2cccc3ccccc23)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4cc(N(c5ccccc5)c5ccccc5)ccc4-3)c3ccccc3C3(c4cc(N(c5ccccc5)c5ccccc5)ccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc43)c3ccccc32)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C88H54N4.C86H60N4.C70H46N2.C54H35N.2C50H33N/c1-3-25-61(26-4-1)91-81-41-21-19-39-79(81)89-85(91)59-45-48-65-63-29-13-15-35-71(63)87(76(65)53-59)73-37-17-18-38-74(73)88(72-36-16-14-30-64(72)66-49-46-60(54-77(66)88)86-90-80-40-20-22-42-82(80)92(86)62-27-5-2-6-28-62)78-52-58(47-50-75(78)87)84-69-33-11-9-31-67(69)83(68-32-10-12-34-70(68)84)57-44-43-55-23-7-8-24-56(55)51-57;1-9-29-61(30-10-1)87(62-31-11-2-12-32-62)69-49-53-73-74-54-50-70(88(63-33-13-3-14-34-63)64-35-15-4-16-36-64)58-82(74)85(81(73)57-69)77-45-25-27-47-79(77)86(80-48-28-26-46-78(80)85)83-59-71(89(65-37-17-5-18-38-65)66-39-19-6-20-40-66)51-55-75(83)76-56-52-72(60-84(76)86)90(67-41-21-7-22-42-67)68-43-23-8-24-44-68;1-3-25-49(26-4-1)71(67-39-19-23-47-21-7-9-29-53(47)67)51-41-43-63-65(45-51)69(59-35-15-11-31-55(59)56-32-12-16-36-60(56)69)64-44-42-52(46-66(64)70(63)61-37-17-13-33-57(61)58-34-14-18-38-62(58)70)72(50-27-5-2-6-28-50)68-40-20-24-48-22-8-10-30-54(48)68;1-2-19-37(20-3-1)55(52-32-16-18-36-17-4-5-21-39(36)52)38-33-34-50-51(35-38)54(46-28-12-8-24-42(46)43-25-9-13-29-47(43)54)49-31-15-14-30-48(49)53(50)44-26-10-6-22-40(44)41-23-7-11-27-45(41)53;2*1-3-17-34(18-4-1)51(35-19-5-2-6-20-35)36-31-32-47-48(33-36)50(43-27-13-9-23-39(43)40-24-10-14-28-44(40)50)46-30-16-15-29-45(46)49(47)41-25-11-7-21-37(41)38-22-8-12-26-42(38)49/h1-54H;1-60H;1-46H;1-35H;2*1-33H
InChIKeySZVBRJHUFDYCSR-UHFFFAOYSA-N
MW5225.56 g/mol
LogP99.85
Rot. Bonds33

About CID 160983570

CID 160983570 (PubChem CID 160983570) has the molecular formula C398H261N13 and a molecular weight of 5225.56 g/mol.

Molecular Properties

Compound NameCID 160983570
PubChem CID160983570
Molecular FormulaC398H261N13
Molecular Weight5225.56 g/mol
Exact Mass5221.08
IUPAC Name—
SMILESc1ccc(-n2c(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4C4(c5ccccc5-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc54)c4cc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)ccc43)nc3ccccc32)cc1.c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccc(N(c4ccccc4)c4cccc5ccccc45)cc2C32c3ccccc3-c3ccccc32)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)c2cccc3ccccc23)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4cc(N(c5ccccc5)c5ccccc5)ccc4-3)c3ccccc3C3(c4cc(N(c5ccccc5)c5ccccc5)ccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc43)c3ccccc32)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C88H54N4.C86H60N4.C70H46N2.C54H35N.2C50H33N/c1-3-25-61(26-4-1)91-81-41-21-19-39-79(81)89-85(91)59-45-48-65-63-29-13-15-35-71(63)87(76(65)53-59)73-37-17-18-38-74(73)88(72-36-16-14-30-64(72)66-49-46-60(54-77(66)88)86-90-80-40-20-22-42-82(80)92(86)62-27-5-2-6-28-62)78-52-58(47-50-75(78)87)84-69-33-11-9-31-67(69)83(68-32-10-12-34-70(68)84)57-44-43-55-23-7-8-24-56(55)51-57;1-9-29-61(30-10-1)87(62-31-11-2-12-32-62)69-49-53-73-74-54-50-70(88(63-33-13-3-14-34-63)64-35-15-4-16-36-64)58-82(74)85(81(73)57-69)77-45-25-27-47-79(77)86(80-48-28-26-46-78(80)85)83-59-71(89(65-37-17-5-18-38-65)66-39-19-6-20-40-66)51-55-75(83)76-56-52-72(60-84(76)86)90(67-41-21-7-22-42-67)68-43-23-8-24-44-68;1-3-25-49(26-4-1)71(67-39-19-23-47-21-7-9-29-53(47)67)51-41-43-63-65(45-51)69(59-35-15-11-31-55(59)56-32-12-16-36-60(56)69)64-44-42-52(46-66(64)70(63)61-37-17-13-33-57(61)58-34-14-18-38-62(58)70)72(50-27-5-2-6-28-50)68-40-20-24-48-22-8-10-30-54(48)68;1-2-19-37(20-3-1)55(52-32-16-18-36-17-4-5-21-39(36)52)38-33-34-50-51(35-38)54(46-28-12-8-24-42(46)43-25-9-13-29-47(43)54)49-31-15-14-30-48(49)53(50)44-26-10-6-22-40(44)41-23-7-11-27-45(41)53;2*1-3-17-34(18-4-1)51(35-19-5-2-6-20-35)36-31-32-47-48(33-36)50(43-27-13-9-23-39(43)40-24-10-14-28-44(40)50)46-30-16-15-29-45(46)49(47)41-25-11-7-21-37(41)38-22-8-12-26-42(38)49/h1-54H;1-60H;1-46H;1-35H;2*1-33H
InChIKeySZVBRJHUFDYCSR-UHFFFAOYSA-N
XLogP99.85
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms411
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005225.56
LogP ≤ 599.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

CID 23590277
CID 23590277
9,9-dimethyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;9,10-dinaphthalen-1-ylanthracene;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;1-N-(4-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 162146574
5-N,9-N-bis(3-fluorophenyl)-7,7-dimethyl-5-N,9-N-dinaphthalen-1-ylbenzo[c]fluorene-5,9-diamine;5-N,9-N-bis(3-fluorophenyl)-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 161322095
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-amine;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 157310946
N-naphthalen-1-yl-N-[3-(9-phenylcarbazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine;N-naphthalen-2-yl-N-[3-(9-phenylcarbazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine;N-naphthalen-1-yl-N-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 158340092
9-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-N-[6-[2,3,5,6-tetradeuterio-4-(N-naphthalen-1-ylanilino)phenyl]naphthalen-2-yl]carbazol-2-amine
CID 163502975
2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-(9,9-diphenylfluoren-3-yl)-N,N-diphenylaniline;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 158773393
N-[4-[3-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-[4-[3-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-[4-[3-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine;N-naphthalen-1-yl-N-[4-[3-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine;N-naphthalen-2-yl-N-[4-[3-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 160543071
N,N-diphenyl-3-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]aniline
CID 174262436
N,9-diphenyl-N-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazol-3-amine
CID 58850678
ethene;1-[4-(7'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-2-phenylbenzimidazole
CID 143828948
2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole
CID 58412005

Frequently Asked Questions

What is the IUPAC name of CID 160983570?
The IUPAC name of CID 160983570 (CID 160983570) is not available.
What is the SMILES notation for CID 160983570?
The canonical SMILES for CID 160983570 is c1ccc(-n2c(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4C4(c5ccccc5-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc54)c4cc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)ccc43)nc3ccccc32)cc1.c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccc(N(c4ccccc4)c4cccc5ccccc45)cc2C32c3ccccc3-c3ccccc32)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)c2cccc3ccccc23)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4cc(N(c5ccccc5)c5ccccc5)ccc4-3)c3ccccc3C3(c4cc(N(c5ccccc5)c5ccccc5)ccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc43)c3ccccc32)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C32c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of CID 160983570?
The InChIKey is SZVBRJHUFDYCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H54N4.C86H60N4.C70H46N2.C54H35N.2C50H33N/c1-3-25-61(26-4-1)91-81-41-21-19-39-79(81)89-85(91)59-45-48-65-63-29-13-15-35-71(63)87(76(65)53-59)73-37-17-18-38-74(73)88(72-36-16-14-30-64(72)66-49-46-60(54-77(66)88)86-90-80-40-20-22-42-82(80)92(86)62-27-5-2-6-28-62)78-52-58(47-50-75(78)87)84-69-33-11-9-31-67(69)83(68-32-10-12-34-70(68)84)57-44-43-55-23-7-8-24-56(55)51-57;1-9-29-61(30-10-1)87(62-31-11-2-12-32-62)69-49-53-73-74-54-50-70(88(63-33-13-3-14-34-63)64-35-15-4-16-36-64)58-82(74)85(81(73)57-69)77-45-25-27-47-79(77)86(80-48-28-26-46-78(80)85)83-59-71(89(65-37-17-5-18-38-65)66-39-19-6-20-40-66)51-55-75(83)76-56-52-72(60-84(76)86)90(67-41-21-7-22-42-67)68-43-23-8-24-44-68;1-3-25-49(26-4-1)71(67-39-19-23-47-21-7-9-29-53(47)67)51-41-43-63-65(45-51)69(59-35-15-11-31-55(59)56-32-12-16-36-60(56)69)64-44-42-52(46-66(64)70(63)61-37-17-13-33-57(61)58-34-14-18-38-62(58)70)72(50-27-5-2-6-28-50)68-40-20-24-48-22-8-10-30-54(48)68;1-2-19-37(20-3-1)55(52-32-16-18-36-17-4-5-21-39(36)52)38-33-34-50-51(35-38)54(46-28-12-8-24-42(46)43-25-9-13-29-47(43)54)49-31-15-14-30-48(49)53(50)44-26-10-6-22-40(44)41-23-7-11-27-45(41)53;2*1-3-17-34(18-4-1)51(35-19-5-2-6-20-35)36-31-32-47-48(33-36)50(43-27-13-9-23-39(43)40-24-10-14-28-44(40)50)46-30-16-15-29-45(46)49(47)41-25-11-7-21-37(41)38-22-8-12-26-42(38)49/h1-54H;1-60H;1-46H;1-35H;2*1-33H.
What are the key properties of CID 160983570?
CID 160983570 has a molecular weight of 5225.56 g/mol, XLogP of 99.85, 33 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160983570 is sourced from PubChem (CID 160983570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).