CID 163812716

C90H55NO3 — CID 163812716

IUPAC—
SMILESCc1ccc(N(c2ccc3c(c2)C(C)(C)c2cc(-c4cccc5oc6ccccc6c45)c4oc5ccccc5c4c2-3)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4c(cc2-3)C2(c3ccccc3-c3ccccc32)c2ccc3oc5ccccc5c3c2-4)cc1
InChIInChI=1S/C90H55NO3/c1-50-35-37-51(38-36-50)91(52-40-42-60-72(45-52)88(2,3)76-48-65(87-86(83(60)76)63-25-10-17-33-79(63)94-87)59-26-18-34-80-82(59)61-23-8-15-31-77(61)92-80)53-39-41-58-64-47-75-66(49-74(64)90(73(58)46-53)69-29-13-6-21-56(69)57-22-7-14-30-70(57)90)84-71(43-44-81-85(84)62-24-9-16-32-78(62)93-81)89(75)67-27-11-4-19-54(67)55-20-5-12-28-68(55)89/h4-49H,1-3H3
InChIKeyWKNITCJYLJVIOB-UHFFFAOYSA-N
MW1198.43 g/mol
LogP23.82
Rot. Bonds4

About CID 163812716

CID 163812716 (PubChem CID 163812716) has the molecular formula C90H55NO3 and a molecular weight of 1198.43 g/mol.

Molecular Properties

Compound NameCID 163812716
PubChem CID163812716
Molecular FormulaC90H55NO3
Molecular Weight1198.43 g/mol
Exact Mass1197.42
IUPAC Name—
SMILESCc1ccc(N(c2ccc3c(c2)C(C)(C)c2cc(-c4cccc5oc6ccccc6c45)c4oc5ccccc5c4c2-3)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4c(cc2-3)C2(c3ccccc3-c3ccccc32)c2ccc3oc5ccccc5c3c2-4)cc1
InChIInChI=1S/C90H55NO3/c1-50-35-37-51(38-36-50)91(52-40-42-60-72(45-52)88(2,3)76-48-65(87-86(83(60)76)63-25-10-17-33-79(63)94-87)59-26-18-34-80-82(59)61-23-8-15-31-77(61)92-80)53-39-41-58-64-47-75-66(49-74(64)90(73(58)46-53)69-29-13-6-21-56(69)57-22-7-14-30-70(57)90)84-71(43-44-81-85(84)62-24-9-16-32-78(62)93-81)89(75)67-27-11-4-19-54(67)55-20-5-12-28-68(55)89/h4-49H,1-3H3
InChIKeyWKNITCJYLJVIOB-UHFFFAOYSA-N
XLogP23.82
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.43
LogP ≤ 523.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[14,14-dimethyl-11-(4-methylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-15,15,25,25-tetramethyl-N-phenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine
CID 163893972
CID 146436698
CID 146436698
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-2'-amine
CID 122504141
18,18,21,21-tetramethyl-N-(9,9'-spirobi[fluorene]-2-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine
CID 146439731
N-dibenzofuran-3-yl-N-[14,14-dimethyl-11-(4-methylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine
CID 163415367
9,9-dimethyl-N-phenyl-N-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-2'-ylphenyl)fluoren-2-amine
CID 167118024
18,18,21,21-tetramethyl-N-(15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine
CID 146439465
N-[14,14-dimethyl-11-(4-methylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-14,14-dimethyl-N,11-bis(4-methylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
CID 138569745
CID 146436706
CID 146436706
N-[14,14-dimethyl-11-(4-methylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-15,15,25,25-tetramethyl-N-(2,4,6-trimethylphenyl)-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine
CID 146436716
N,18,18,21,21-pentakis-phenyl-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164754821
14,14-dimethyl-11-N,11-N-diphenyl-17-N-(15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-17-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15(20),16,18-nonaene-11,17-diamine
CID 146432039

Frequently Asked Questions

What is the IUPAC name of CID 163812716?
The IUPAC name of CID 163812716 (CID 163812716) is not available.
What is the SMILES notation for CID 163812716?
The canonical SMILES for CID 163812716 is Cc1ccc(N(c2ccc3c(c2)C(C)(C)c2cc(-c4cccc5oc6ccccc6c45)c4oc5ccccc5c4c2-3)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4c(cc2-3)C2(c3ccccc3-c3ccccc32)c2ccc3oc5ccccc5c3c2-4)cc1.
What is the InChIKey of CID 163812716?
The InChIKey is WKNITCJYLJVIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H55NO3/c1-50-35-37-51(38-36-50)91(52-40-42-60-72(45-52)88(2,3)76-48-65(87-86(83(60)76)63-25-10-17-33-79(63)94-87)59-26-18-34-80-82(59)61-23-8-15-31-77(61)92-80)53-39-41-58-64-47-75-66(49-74(64)90(73(58)46-53)69-29-13-6-21-56(69)57-22-7-14-30-70(57)90)84-71(43-44-81-85(84)62-24-9-16-32-78(62)93-81)89(75)67-27-11-4-19-54(67)55-20-5-12-28-68(55)89/h4-49H,1-3H3.
What are the key properties of CID 163812716?
CID 163812716 has a molecular weight of 1198.43 g/mol, XLogP of 23.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163812716 is sourced from PubChem (CID 163812716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).