16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene

C52H46N2 — CID 145243573

IUPAC16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene
SMILESCC1(c2ccccc2)c2ccc3c(c2C(C)(C2C=CC=CC2)c2ccc4c(c5c(n4-c4cccc(-c6ccccc6)c4)CCC=C5)c21)C1CCC=CC1N3
InChIInChI=1S/C52H46N2/c1-51(36-20-8-4-9-21-36)42-30-32-46-48(40-26-13-15-28-45(40)54(46)38-24-16-19-35(33-38)34-17-6-3-7-18-34)50(42)52(2,37-22-10-5-11-23-37)41-29-31-44-47(49(41)51)39-25-12-14-27-43(39)53-44/h3-11,13-14,16-20,22-24,26-27,29-33,36,39,43,53H,12,15,21,25,28H2,1-2H3
InChIKeyGKHVLEITYXYMCU-UHFFFAOYSA-N
MW698.95 g/mol
LogP12.59
Rot. Bonds4

About 16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene

16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene (PubChem CID 145243573) has the molecular formula C52H46N2 and a molecular weight of 698.95 g/mol. Its IUPAC name is 16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene.

Molecular Properties

Compound Name16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene
PubChem CID145243573
Molecular FormulaC52H46N2
Molecular Weight698.95 g/mol
Exact Mass698.37
IUPAC Name16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene
SMILESCC1(c2ccccc2)c2ccc3c(c2C(C)(C2C=CC=CC2)c2ccc4c(c5c(n4-c4cccc(-c6ccccc6)c4)CCC=C5)c21)C1CCC=CC1N3
InChIInChI=1S/C52H46N2/c1-51(36-20-8-4-9-21-36)42-30-32-46-48(40-26-13-15-28-45(40)54(46)38-24-16-19-35(33-38)34-17-6-3-7-18-34)50(42)52(2,37-22-10-5-11-23-37)41-29-31-44-47(49(41)51)39-25-12-14-27-43(39)53-44/h3-11,13-14,16-20,22-24,26-27,29-33,36,39,43,53H,12,15,21,25,28H2,1-2H3
InChIKeyGKHVLEITYXYMCU-UHFFFAOYSA-N
XLogP12.59
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.95
LogP ≤ 512.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene with MolForge

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Related Compounds

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3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120
7-methyl-9-(3-phenylphenyl)-1,2-dihydrocarbazole
CID 153329342
N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167211221
N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline
CID 88985239
10,10-diphenyl-3-[3-(5-phenyl-9,10-dihydroindolo[2,3-c]phenoxazin-8-yl)phenyl]anthracen-9-one
CID 142288778
11,25-bis(3-carbazol-9-ylphenyl)-2,16-dimethyl-2,16-diphenyl-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
CID 126569189
14-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
CID 170123117
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[9-[3-[9-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]carbazol-4-yl]phenyl]-7,8-dihydrocarbazol-3-yl]phenyl]fluoren-2-amine
CID 170420745
9-[3-[4-(3-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrocarbazole
CID 126627650
9-(4-carbazol-9-ylphenyl)-14-(3,5-diphenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
CID 130184110
9-(4-phenylphenyl)-5-[9-(4-phenylphenyl)-3,4,7,8-tetrahydrocarbazol-4-yl]-1,2-dihydrocarbazole
CID 142352784

Frequently Asked Questions

What is the IUPAC name of 16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene?
The IUPAC name of 16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene (CID 145243573) is 16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene.
What is the SMILES notation for 16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene?
The canonical SMILES for 16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene is CC1(c2ccccc2)c2ccc3c(c2C(C)(C2C=CC=CC2)c2ccc4c(c5c(n4-c4cccc(-c6ccccc6)c4)CCC=C5)c21)C1CCC=CC1N3.
What is the InChIKey of 16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene?
The InChIKey is GKHVLEITYXYMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N2/c1-51(36-20-8-4-9-21-36)42-30-32-46-48(40-26-13-15-28-45(40)54(46)38-24-16-19-35(33-38)34-17-6-3-7-18-34)50(42)52(2,37-22-10-5-11-23-37)41-29-31-44-47(49(41)51)39-25-12-14-27-43(39)53-44/h3-11,13-14,16-20,22-24,26-27,29-33,36,39,43,53H,12,15,21,25,28H2,1-2H3.
What are the key properties of 16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene?
16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene has a molecular weight of 698.95 g/mol, XLogP of 12.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-cyclohexa-2,4-dien-1-yl-2,16-dimethyl-2-phenyl-11-(3-phenylphenyl)-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5(10),6,13,18(26),22,27-nonaene is sourced from PubChem (CID 145243573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).