3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene

C66H38 — CID 123212258

IUPAC3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene
SMILESc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccccc6)cc5)c5cc6c7cc8ccccc8cc7c7ccccc7c6cc35)-c3cc5cccc6ccc7ccc-4c3c7c65)cc2)cc1
InChIInChI=1S/C66H38/c1-3-12-39(13-4-1)41-22-26-44(27-23-41)61-57-37-55-51-21-10-9-20-50(51)53-34-47-16-7-8-17-48(47)35-54(53)56(55)38-58(57)62(45-28-24-42(25-29-45)40-14-5-2-6-15-40)66-59-36-49-19-11-18-43-30-31-46-32-33-52(65(61)66)64(59)63(46)60(43)49/h1-38H
InChIKeyXWUATVLZARPRDT-UHFFFAOYSA-N
MW831.03 g/mol
LogP18.67
Rot. Bonds4

About 3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene

3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene (PubChem CID 123212258) has the molecular formula C66H38 and a molecular weight of 831.03 g/mol. Its IUPAC name is 3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene.

Molecular Properties

Compound Name3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene
PubChem CID123212258
Molecular FormulaC66H38
Molecular Weight831.03 g/mol
Exact Mass830.30
IUPAC Name3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene
SMILESc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccccc6)cc5)c5cc6c7cc8ccccc8cc7c7ccccc7c6cc35)-c3cc5cccc6ccc7ccc-4c3c7c65)cc2)cc1
InChIInChI=1S/C66H38/c1-3-12-39(13-4-1)41-22-26-44(27-23-41)61-57-37-55-51-21-10-9-20-50(51)53-34-47-16-7-8-17-48(47)35-54(53)56(55)38-58(57)62(45-28-24-42(25-29-45)40-14-5-2-6-15-40)66-59-36-49-19-11-18-43-30-31-46-32-33-52(65(61)66)64(59)63(46)60(43)49/h1-38H
InChIKeyXWUATVLZARPRDT-UHFFFAOYSA-N
XLogP18.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.03
LogP ≤ 518.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,26-bis(4-methylphenyl)-10-phenylundecacyclo[36.3.1.02,27.04,25.06,23.07,12.013,22.015,20.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7(12),8,10,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene
CID 123786724
14-phenyloctacyclo[24.3.1.02,15.04,13.06,11.016,29.019,28.022,27]triaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25-pentadecaene
CID 123540206
3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
CID 123826742
3,14-dinaphthalen-2-yl-7,10-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479818
undecacyclo[36.3.1.02,27.04,25.06,23.07,12.013,22.015,20.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene;undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene
CID 162016874
3,10-dinaphthalen-2-yl-6,7-diphenyloctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene
CID 59642479
4-[10-(4-phenylphenyl)anthracen-9-yl]pyrene
CID 58672227
19-fluoranthen-8-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 58454238
24-(4-tert-butyl-2,6-dimethylphenyl)-9-(3,5-diphenylphenyl)-3,14-diphenyloctacyclo[24.3.1.02,15.04,13.06,11.016,29.019,28.022,27]triaconta-1(30),2,4(13),5,7,9,11,14,16(29),17,19(28),20,22,24,26-pentadecaene;24-(3,5-ditert-butylphenyl)-3,14-diphenyloctacyclo[24.3.1.02,15.04,13.06,11.016,29.019,28.022,27]triaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22,24,26-pentadecaene;3,14-diphenyl-24-(2-phenylphenyl)octacyclo[24.3.1.02,15.04,13.06,11.016,29.019,28.022,27]triaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22,24,26-pentadecaene
CID 160900887
5-naphthalen-2-yl-6,10-diphenyl-8,13-bis(4-phenylphenyl)benzo[a]tetracene
CID 123794949
9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535154
3-(4-naphthalen-2-ylphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 140717774

Frequently Asked Questions

What is the IUPAC name of 3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene?
The IUPAC name of 3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene (CID 123212258) is 3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene.
What is the SMILES notation for 3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene?
The canonical SMILES for 3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene is c1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccccc6)cc5)c5cc6c7cc8ccccc8cc7c7ccccc7c6cc35)-c3cc5cccc6ccc7ccc-4c3c7c65)cc2)cc1.
What is the InChIKey of 3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene?
The InChIKey is XWUATVLZARPRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38/c1-3-12-39(13-4-1)41-22-26-44(27-23-41)61-57-37-55-51-21-10-9-20-50(51)53-34-47-16-7-8-17-48(47)35-54(53)56(55)38-58(57)62(45-28-24-42(25-29-45)40-14-5-2-6-15-40)66-59-36-49-19-11-18-43-30-31-46-32-33-52(65(61)66)64(59)63(46)60(43)49/h1-38H.
What are the key properties of 3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene?
3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene has a molecular weight of 831.03 g/mol, XLogP of 18.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,26-bis(4-phenylphenyl)undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4(25),5,7,9,11,13,15,17,19,21,23,26,28(41),29,31(40),32,34(39),35,37-henicosaene is sourced from PubChem (CID 123212258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).