9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C54H37N — CID 135162830

IUPAC9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESC1=C(c2ccccc2)C=C(c2ccc(-n3c4ccccc4c4c5c6ccccc6c(-c6ccccc6)cc5c5ccccc5c43)cc2)CC1c1ccccc1
InChIInChI=1S/C54H37N/c1-4-16-36(17-5-1)40-32-41(37-18-6-2-7-19-37)34-42(33-40)38-28-30-43(31-29-38)55-51-27-15-14-26-48(51)53-52-46-24-12-10-22-44(46)49(39-20-8-3-9-21-39)35-50(52)45-23-11-13-25-47(45)54(53)55/h1-33,35,41H,34H2
InChIKeyMTNOYMJCLMWDQZ-UHFFFAOYSA-N
MW699.90 g/mol
LogP14.56
Rot. Bonds5

About 9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 135162830) has the molecular formula C54H37N and a molecular weight of 699.90 g/mol. Its IUPAC name is 9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID135162830
Molecular FormulaC54H37N
Molecular Weight699.90 g/mol
Exact Mass699.29
IUPAC Name9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESC1=C(c2ccccc2)C=C(c2ccc(-n3c4ccccc4c4c5c6ccccc6c(-c6ccccc6)cc5c5ccccc5c43)cc2)CC1c1ccccc1
InChIInChI=1S/C54H37N/c1-4-16-36(17-5-1)40-32-41(37-18-6-2-7-19-37)34-42(33-40)38-28-30-43(31-29-38)55-51-27-15-14-26-48(51)53-52-46-24-12-10-22-44(46)49(39-20-8-3-9-21-39)35-50(52)45-23-11-13-25-47(45)54(53)55/h1-33,35,41H,34H2
InChIKeyMTNOYMJCLMWDQZ-UHFFFAOYSA-N
XLogP14.56
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene with MolForge

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Related Compounds

19-phenyl-9-[4-[4-(4-phenylphenyl)phenyl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913695
19-phenyl-9-(4-triphenylen-2-ylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162805
9-phenyl-19-[4-[4-phenyl-6-(4-phenylphenyl)-2H-pyridin-1-id-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145280498
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 166703086
19-dibenzofuran-2-yl-9-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135163206
19-[4-[1-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 166702518
9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913818
9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145280624
19-[4-(4,6-dinaphthalen-1-yl-2H-pyridin-1-id-2-yl)phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145280619
9-[3-(4-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 166702950
2-(3,5-diphenylcyclohexa-2,4-dien-1-yl)-9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 135143843
2-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)carbazol-9-yl]-8-(3,5-diphenylphenyl)-5,10-diphenylphenazine
CID 164756522

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 135162830) is 9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is C1=C(c2ccccc2)C=C(c2ccc(-n3c4ccccc4c4c5c6ccccc6c(-c6ccccc6)cc5c5ccccc5c43)cc2)CC1c1ccccc1.
What is the InChIKey of 9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is MTNOYMJCLMWDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N/c1-4-16-36(17-5-1)40-32-41(37-18-6-2-7-19-37)34-42(33-40)38-28-30-43(31-29-38)55-51-27-15-14-26-48(51)53-52-46-24-12-10-22-44(46)49(39-20-8-3-9-21-39)35-50(52)45-23-11-13-25-47(45)54(53)55/h1-33,35,41H,34H2.
What are the key properties of 9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 699.90 g/mol, XLogP of 14.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 135162830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).