16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene

C55H36N2 — CID 167159645

IUPAC16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene
SMILESC=C/C=C\c1c2c(c3ccccc3c1C)-c1cccc3c1c1c4c-2cccc4ccc1n3-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C55H36N2/c1-3-4-14-41-34(2)40-15-5-6-18-44(40)53-46-20-12-23-49-54(46)55-50(33-28-37-13-11-19-45(51(37)55)52(41)53)57(49)39-31-26-36(27-32-39)35-24-29-38(30-25-35)56-47-21-9-7-16-42(47)43-17-8-10-22-48(43)56/h3-33H,1H2,2H3/b14-4-
InChIKeyRXRNPTRYDHJOKI-CPSFFCFKSA-N
MW724.91 g/mol
LogP15.01
Rot. Bonds5

About 16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene

16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene (PubChem CID 167159645) has the molecular formula C55H36N2 and a molecular weight of 724.91 g/mol. Its IUPAC name is 16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene.

Molecular Properties

Compound Name16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene
PubChem CID167159645
Molecular FormulaC55H36N2
Molecular Weight724.91 g/mol
Exact Mass724.29
IUPAC Name16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene
SMILESC=C/C=C\c1c2c(c3ccccc3c1C)-c1cccc3c1c1c4c-2cccc4ccc1n3-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C55H36N2/c1-3-4-14-41-34(2)40-15-5-6-18-44(40)53-46-20-12-23-49-54(46)55-50(33-28-37-13-11-19-45(51(37)55)52(41)53)57(49)39-31-26-36(27-32-39)35-24-29-38(30-25-35)56-47-21-9-7-16-42(47)43-17-8-10-22-48(43)56/h3-33H,1H2,2H3/b14-4-
InChIKeyRXRNPTRYDHJOKI-CPSFFCFKSA-N
XLogP15.01
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.91
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene with MolForge

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Related Compounds

23-[4-(4-carbazol-9-ylphenyl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 139497902
9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole
CID 89334592
9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 166761715
12,22-bis(9-phenylcarbazol-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(4-phenylphenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
CID 158927393
3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90352520
7-[4-(10-methylphenanthren-9-yl)phenyl]benzo[c]carbazole
CID 135245301
N-[4-[2-[4-[1-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[e]indol-3-yl]phenyl]phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine
CID 134384104
3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole
CID 139481669
23-[4-(10-phenylanthracen-9-yl)phenyl]-23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaene
CID 155429764
3-[9-(4-fluoranthen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;(3Z)-penta-1,3-diene
CID 145210805
4-[9-(4-phenylphenyl)carbazol-3-yl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene
CID 118565132
9-(4-pyren-2-ylphenyl)carbazole
CID 58273485

Frequently Asked Questions

What is the IUPAC name of 16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene?
The IUPAC name of 16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene (CID 167159645) is 16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene.
What is the SMILES notation for 16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene?
The canonical SMILES for 16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene is C=C/C=C\c1c2c(c3ccccc3c1C)-c1cccc3c1c1c4c-2cccc4ccc1n3-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of 16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene?
The InChIKey is RXRNPTRYDHJOKI-CPSFFCFKSA-N. The full InChI is InChI=1S/C55H36N2/c1-3-4-14-41-34(2)40-15-5-6-18-44(40)53-46-20-12-23-49-54(46)55-50(33-28-37-13-11-19-45(51(37)55)52(41)53)57(49)39-31-26-36(27-32-39)35-24-29-38(30-25-35)56-47-21-9-7-16-42(47)43-17-8-10-22-48(43)56/h3-33H,1H2,2H3/b14-4-.
What are the key properties of 16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene?
16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene has a molecular weight of 724.91 g/mol, XLogP of 15.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(1Z)-buta-1,3-dienyl]-27-[4-(4-carbazol-9-ylphenyl)phenyl]-15-methyl-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.09,14.022,26]heptacosa-1(25),2(7),3,5,8(17),9,11,13,15,18,20,22(26),23-tridecaene is sourced from PubChem (CID 167159645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).