12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene

C37H25NO — CID 90310220

IUPAC12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene
SMILESCOc1ccc(-c2cc3cc4c(cc3c3cc5ccccc5cc23)c2ccccc2n4-c2ccccc2)cc1
InChIInChI=1S/C37H25NO/c1-39-29-17-15-24(16-18-29)31-21-27-22-37-35(23-32(27)34-20-26-10-6-5-9-25(26)19-33(31)34)30-13-7-8-14-36(30)38(37)28-11-3-2-4-12-28/h2-23H,1H3
InChIKeyXJJGKBINKNENRM-UHFFFAOYSA-N
MW499.61 g/mol
LogP9.92
Rot. Bonds3

About 12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene

12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene (PubChem CID 90310220) has the molecular formula C37H25NO and a molecular weight of 499.61 g/mol. Its IUPAC name is 12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene.

Molecular Properties

Compound Name12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene
PubChem CID90310220
Molecular FormulaC37H25NO
Molecular Weight499.61 g/mol
Exact Mass499.19
IUPAC Name12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene
SMILESCOc1ccc(-c2cc3cc4c(cc3c3cc5ccccc5cc23)c2ccccc2n4-c2ccccc2)cc1
InChIInChI=1S/C37H25NO/c1-39-29-17-15-24(16-18-29)31-21-27-22-37-35(23-32(27)34-20-26-10-6-5-9-25(26)19-33(31)34)30-13-7-8-14-36(30)38(37)28-11-3-2-4-12-28/h2-23H,1H3
InChIKeyXJJGKBINKNENRM-UHFFFAOYSA-N
XLogP9.92
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10-phenyl-20-(9-phenylcarbazol-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 90310187
17-(4-methoxyphenyl)-35-(4-methylphenyl)-8,26-diphenyl-8,26-diazanonacyclo[19.15.0.03,19.04,16.07,15.09,14.022,34.025,33.027,32]hexatriaconta-1,3,5,7(15),9,11,13,16,18,20,22(34),23,25(33),27,29,31,35-heptadecaene
CID 89416939
2,5-bis(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 148676628
4-(4-methoxyphenyl)-1-phenylquinolin-2-one
CID 166443023
9-[4-(4-methoxyphenyl)phenyl]carbazole
CID 58905910
16-(3-carbazol-9-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 155465799
10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 154950979
N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-9-phenylcarbazol-3-amine
CID 58651978
N,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline
CID 90336954
12-phenyl-16-(3-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 147944550
16-(3,5-diphenylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 122465584
2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole
CID 121287357

Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene?
The IUPAC name of 12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene (CID 90310220) is 12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene.
What is the SMILES notation for 12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene?
The canonical SMILES for 12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene is COc1ccc(-c2cc3cc4c(cc3c3cc5ccccc5cc23)c2ccccc2n4-c2ccccc2)cc1.
What is the InChIKey of 12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene?
The InChIKey is XJJGKBINKNENRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25NO/c1-39-29-17-15-24(16-18-29)31-21-27-22-37-35(23-32(27)34-20-26-10-6-5-9-25(26)19-33(31)34)30-13-7-8-14-36(30)38(37)28-11-3-2-4-12-28/h2-23H,1H3.
What are the key properties of 12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene?
12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene has a molecular weight of 499.61 g/mol, XLogP of 9.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene is sourced from PubChem (CID 90310220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).