2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene

C72H56S — CID 134271458

IUPAC2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene
SMILESCC1(C)c2cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc6c(cc4-5)C(C)(C)c4cc(-c5ccccc5)c5ccccc5c4-6)s3)ccc2-c2cc3c(cc21)-c1c(cc(-c2ccccc2)c2ccccc12)C3(C)C
InChIInChI=1S/C72H56S/c1-69(2)57-33-43(27-29-47(57)53-37-61-55(39-59(53)69)67-49-25-17-15-23-45(49)51(35-63(67)71(61,5)6)41-19-11-9-12-20-41)65-31-32-66(73-65)44-28-30-48-54-38-62-56(40-60(54)70(3,4)58(48)34-44)68-50-26-18-16-24-46(50)52(36-64(68)72(62,7)8)42-21-13-10-14-22-42/h9-40H,1-8H3
InChIKeyCIXXPPRHLAIRLX-UHFFFAOYSA-N
MW953.31 g/mol
LogP19.95
Rot. Bonds4

About 2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene

2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene (PubChem CID 134271458) has the molecular formula C72H56S and a molecular weight of 953.31 g/mol. Its IUPAC name is 2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene.

Molecular Properties

Compound Name2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene
PubChem CID134271458
Molecular FormulaC72H56S
Molecular Weight953.31 g/mol
Exact Mass952.41
IUPAC Name2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene
SMILESCC1(C)c2cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc6c(cc4-5)C(C)(C)c4cc(-c5ccccc5)c5ccccc5c4-6)s3)ccc2-c2cc3c(cc21)-c1c(cc(-c2ccccc2)c2ccccc12)C3(C)C
InChIInChI=1S/C72H56S/c1-69(2)57-33-43(27-29-47(57)53-37-61-55(39-59(53)69)67-49-25-17-15-23-45(49)51(35-63(67)71(61,5)6)41-19-11-9-12-20-41)65-31-32-66(73-65)44-28-30-48-54-38-62-56(40-60(54)70(3,4)58(48)34-44)68-50-26-18-16-24-46(50)52(36-64(68)72(62,7)8)42-21-13-10-14-22-42/h9-40H,1-8H3
InChIKeyCIXXPPRHLAIRLX-UHFFFAOYSA-N
XLogP19.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.31
LogP ≤ 519.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene with MolForge

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Related Compounds

9-[7-(12,12-dimethyl-15-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-9,9-dimethylfluoren-2-yl]-12,12-dimethyl-15-phenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479637
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-12,12-dimethyl-15-phenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58151610
9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479671
9,19-bis(7,7-dimethylbenzo[c]fluoren-5-yl)-12,12,16,16-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 153447199
2-(9,9-dimethylfluoren-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]thiophene
CID 155449285
5,5,19,19,33,33-hexamethyl-8,30-bis[4-(trifluoromethyl)phenyl]nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene
CID 90297078
5,5,19,20,34,34-hexamethyl-8,31-diphenylnonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,19,21,23(35),24(33),25,27,29,31-heptadecaene
CID 140736051
4-(5,5,19,19,33,33-hexamethyl-30-pyridin-4-yl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)pyridine
CID 90297495
9-(9,9-dimethyl-7-phenylfluoren-2-yl)-10-phenylanthracene
CID 20822329
3,7-bis(7,7-dimethyl-5-phenylbenzo[g]fluoren-9-yl)-10-phenylphenoxazine
CID 126614259
5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-7,7-dimethylbenzo[c]fluorene
CID 91114293
9-(9,9-dimethylfluoren-2-yl)-10-(2-phenylphenyl)anthracene
CID 20822373

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene?
The IUPAC name of 2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene (CID 134271458) is 2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene.
What is the SMILES notation for 2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene?
The canonical SMILES for 2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene is CC1(C)c2cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc6c(cc4-5)C(C)(C)c4cc(-c5ccccc5)c5ccccc5c4-6)s3)ccc2-c2cc3c(cc21)-c1c(cc(-c2ccccc2)c2ccccc12)C3(C)C.
What is the InChIKey of 2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene?
The InChIKey is CIXXPPRHLAIRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H56S/c1-69(2)57-33-43(27-29-47(57)53-37-61-55(39-59(53)69)67-49-25-17-15-23-45(49)51(35-63(67)71(61,5)6)41-19-11-9-12-20-41)65-31-32-66(73-65)44-28-30-48-54-38-62-56(40-60(54)70(3,4)58(48)34-44)68-50-26-18-16-24-46(50)52(36-64(68)72(62,7)8)42-21-13-10-14-22-42/h9-40H,1-8H3.
What are the key properties of 2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene?
2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene has a molecular weight of 953.31 g/mol, XLogP of 19.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(12,12,22,22-tetramethyl-9-phenyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)thiophene is sourced from PubChem (CID 134271458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).