13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene

C76H74 — CID 58260556

IUPAC13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene
SMILESCC(C)(C)c1ccc(-c2cc3c4c5c(cccc25)C(C)(C)c2cc5c(c(c2-4)C3(C)C)C(C)(C)c2cc3c(cc2-5)C(C)(C)c2c-3cc3c4c2C(C)(C)c2cc(-c5ccc(C(C)(C)C)cc5)c5cccc(c5c2-4)C3(C)C)cc1
InChIInChI=1S/C76H74/c1-69(2,3)41-29-25-39(26-30-41)45-33-55-61-59-43(45)21-19-23-51(59)71(7,8)57-37-49-47-35-54-48(36-53(47)73(11,12)65(49)67(63(57)61)75(55,15)16)50-38-58-64-62-56(76(17,18)68(64)66(50)74(54,13)14)34-46(40-27-31-42(32-28-40)70(4,5)6)44-22-20-24-52(60(44)62)72(58,9)10/h19-38H,1-18H3
InChIKeyDIZYXNYQOPHWHM-UHFFFAOYSA-N
MW987.43 g/mol
LogP20.43
Rot. Bonds2

About 13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene

13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene (PubChem CID 58260556) has the molecular formula C76H74 and a molecular weight of 987.43 g/mol. Its IUPAC name is 13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene.

Molecular Properties

Compound Name13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene
PubChem CID58260556
Molecular FormulaC76H74
Molecular Weight987.43 g/mol
Exact Mass986.58
IUPAC Name13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene
SMILESCC(C)(C)c1ccc(-c2cc3c4c5c(cccc25)C(C)(C)c2cc5c(c(c2-4)C3(C)C)C(C)(C)c2cc3c(cc2-5)C(C)(C)c2c-3cc3c4c2C(C)(C)c2cc(-c5ccc(C(C)(C)C)cc5)c5cccc(c5c2-4)C3(C)C)cc1
InChIInChI=1S/C76H74/c1-69(2,3)41-29-25-39(26-30-41)45-33-55-61-59-43(45)21-19-23-51(59)71(7,8)57-37-49-47-35-54-48(36-53(47)73(11,12)65(49)67(63(57)61)75(55,15)16)50-38-58-64-62-56(76(17,18)68(64)66(50)74(54,13)14)34-46(40-27-31-42(32-28-40)70(4,5)6)44-22-20-24-52(60(44)62)72(58,9)10/h19-38H,1-18H3
InChIKeyDIZYXNYQOPHWHM-UHFFFAOYSA-N
XLogP20.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.43
LogP ≤ 520.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene with MolForge

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Related Compounds

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CID 58260687
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CID 123566390
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CID 160842443
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15-[10-(4-tert-butylphenyl)anthracen-9-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
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N-(4-tert-butylphenyl)-N-(11-dibenzofuran-1-yl-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164801672
N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 170217441

Frequently Asked Questions

What is the IUPAC name of 13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene?
The IUPAC name of 13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene (CID 58260556) is 13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene.
What is the SMILES notation for 13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene?
The canonical SMILES for 13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene is CC(C)(C)c1ccc(-c2cc3c4c5c(cccc25)C(C)(C)c2cc5c(c(c2-4)C3(C)C)C(C)(C)c2cc3c(cc2-5)C(C)(C)c2c-3cc3c4c2C(C)(C)c2cc(-c5ccc(C(C)(C)C)cc5)c5cccc(c5c2-4)C3(C)C)cc1.
What is the InChIKey of 13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene?
The InChIKey is DIZYXNYQOPHWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H74/c1-69(2,3)41-29-25-39(26-30-41)45-33-55-61-59-43(45)21-19-23-51(59)71(7,8)57-37-49-47-35-54-48(36-53(47)73(11,12)65(49)67(63(57)61)75(55,15)16)50-38-58-64-62-56(76(17,18)68(64)66(50)74(54,13)14)34-46(40-27-31-42(32-28-40)70(4,5)6)44-22-20-24-52(60(44)62)72(58,9)10/h19-38H,1-18H3.
What are the key properties of 13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene?
13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene has a molecular weight of 987.43 g/mol, XLogP of 20.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13,34-bis(4-tert-butylphenyl)-7,7,10,10,28,28,31,31,43,43,44,44-dodecamethyltridecacyclo[37.3.1.118,22.03,29.04,27.06,25.08,24.09,21.011,20.014,19.030,42.032,41.035,40]tetratetraconta-1(42),2,4,6(25),8,11(20),12,14(19),15,17,21,23,26,29,32(41),33,35(40),36,38-nonadecaene is sourced from PubChem (CID 58260556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).