2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene

C60H34S — CID 164944459

IUPAC2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene
SMILESc1ccc(-c2ccc3sc4ccc(-c5ccc6c7c(-c8ccccc8)c8cc9c%10ccccc%10c%10cccc(c8c(-c8ccccc8)c7c7cccc5c67)c%109)cc4c3c2)cc1
InChIInChI=1S/C60H34S/c1-4-14-35(15-5-1)38-26-30-52-48(32-38)49-33-39(27-31-53(49)61-52)40-28-29-47-56-43(40)22-12-25-46(56)60-55(37-18-8-3-9-19-37)58-45-24-13-23-44-41-20-10-11-21-42(41)50(57(44)45)34-51(58)54(59(47)60)36-16-6-2-7-17-36/h1-34H
InChIKeyQPJNLWNSYRHWIU-UHFFFAOYSA-N
MW787.00 g/mol
LogP17.67
Rot. Bonds4

About 2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene

2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene (PubChem CID 164944459) has the molecular formula C60H34S and a molecular weight of 787.00 g/mol. Its IUPAC name is 2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene.

Molecular Properties

Compound Name2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene
PubChem CID164944459
Molecular FormulaC60H34S
Molecular Weight787.00 g/mol
Exact Mass786.24
IUPAC Name2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene
SMILESc1ccc(-c2ccc3sc4ccc(-c5ccc6c7c(-c8ccccc8)c8cc9c%10ccccc%10c%10cccc(c8c(-c8ccccc8)c7c7cccc5c67)c%109)cc4c3c2)cc1
InChIInChI=1S/C60H34S/c1-4-14-35(15-5-1)38-26-30-52-48(32-38)49-33-39(27-31-53(49)61-52)40-28-29-47-56-43(40)22-12-25-46(56)60-55(37-18-8-3-9-19-37)58-45-24-13-23-44-41-20-10-11-21-42(41)50(57(44)45)34-51(58)54(59(47)60)36-16-6-2-7-17-36/h1-34H
InChIKeyQPJNLWNSYRHWIU-UHFFFAOYSA-N
XLogP17.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.00
LogP ≤ 517.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene with MolForge

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Related Compounds

3,15-diphenyl-10-(6-phenylnaphthalen-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 153419758
8-(6,8-diphenylnaphthalen-2-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 164944567
3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenol
CID 89257518
3,19-bis(4-phenylphenyl)tridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaene
CID 159461885
6,13,16-triphenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19,21,23-tridecaene
CID 123300360
3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile
CID 89257440
8-(3,5-diphenylphenyl)-3-phenyl-15-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 58068343
10-(3,5-diphenylphenyl)-3-phenyl-15-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 176760214
3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene
CID 142318881
3,19,28-triphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaene
CID 123320260
3,19,29-triphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaene
CID 123525699
10-[6-(2,6-dimethylphenyl)naphthalen-2-yl]-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 164944426

Frequently Asked Questions

What is the IUPAC name of 2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene?
The IUPAC name of 2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene (CID 164944459) is 2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene.
What is the SMILES notation for 2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene?
The canonical SMILES for 2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene is c1ccc(-c2ccc3sc4ccc(-c5ccc6c7c(-c8ccccc8)c8cc9c%10ccccc%10c%10cccc(c8c(-c8ccccc8)c7c7cccc5c67)c%109)cc4c3c2)cc1.
What is the InChIKey of 2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene?
The InChIKey is QPJNLWNSYRHWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34S/c1-4-14-35(15-5-1)38-26-30-52-48(32-38)49-33-39(27-31-53(49)61-52)40-28-29-47-56-43(40)22-12-25-46(56)60-55(37-18-8-3-9-19-37)58-45-24-13-23-44-41-20-10-11-21-42(41)50(57(44)45)34-51(58)54(59(47)60)36-16-6-2-7-17-36/h1-34H.
What are the key properties of 2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene?
2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene has a molecular weight of 787.00 g/mol, XLogP of 17.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene is sourced from PubChem (CID 164944459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).