(11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene

C73H66F4 — CID 90292038

IUPAC(11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene
SMILESC=C1c2c(ccc3c2CC2=C3C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C@H]3C=CC=CC3=C2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)-c2c1c(-c1cc(F)cc(F)c1)c1cc3ccccc3cc1c2-c1cc(F)cc(F)c1
InChIInChI=1S/C73H66F4/c1-39-62-57(69-63(39)66(44-28-50(74)36-51(75)29-44)58-32-40-18-14-15-19-41(40)33-59(58)67(69)45-30-52(76)37-53(77)31-45)23-22-56-60(62)38-61-64(42-24-46(70(2,3)4)34-47(25-42)71(5,6)7)54-20-16-17-21-55(54)65(68(56)61)43-26-48(72(8,9)10)35-49(27-43)73(11,12)13/h14-37,55,65H,1,38H2,2-13H3/t55-,65?/m0/s1
InChIKeyPOSZSUOGDHXESQ-LRQJLNLWSA-N
MW1019.32 g/mol
LogP20.42
Rot. Bonds4

About (11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene

(11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene (PubChem CID 90292038) has the molecular formula C73H66F4 and a molecular weight of 1019.32 g/mol. Its IUPAC name is (11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene.

Molecular Properties

Compound Name(11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene
PubChem CID90292038
Molecular FormulaC73H66F4
Molecular Weight1019.32 g/mol
Exact Mass1018.51
IUPAC Name(11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene
SMILESC=C1c2c(ccc3c2CC2=C3C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C@H]3C=CC=CC3=C2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)-c2c1c(-c1cc(F)cc(F)c1)c1cc3ccccc3cc1c2-c1cc(F)cc(F)c1
InChIInChI=1S/C73H66F4/c1-39-62-57(69-63(39)66(44-28-50(74)36-51(75)29-44)58-32-40-18-14-15-19-41(40)33-59(58)67(69)45-30-52(76)37-53(77)31-45)23-22-56-60(62)38-61-64(42-24-46(70(2,3)4)34-47(25-42)71(5,6)7)54-20-16-17-21-55(54)65(68(56)61)43-26-48(72(8,9)10)35-49(27-43)73(11,12)13/h14-37,55,65H,1,38H2,2-13H3/t55-,65?/m0/s1
InChIKeyPOSZSUOGDHXESQ-LRQJLNLWSA-N
XLogP20.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.32
LogP ≤ 520.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene?
The IUPAC name of (11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene (CID 90292038) is (11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene.
What is the SMILES notation for (11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene?
The canonical SMILES for (11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene is C=C1c2c(ccc3c2CC2=C3C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C@H]3C=CC=CC3=C2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)-c2c1c(-c1cc(F)cc(F)c1)c1cc3ccccc3cc1c2-c1cc(F)cc(F)c1.
What is the InChIKey of (11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene?
The InChIKey is POSZSUOGDHXESQ-LRQJLNLWSA-N. The full InChI is InChI=1S/C73H66F4/c1-39-62-57(69-63(39)66(44-28-50(74)36-51(75)29-44)58-32-40-18-14-15-19-41(40)33-59(58)67(69)45-30-52(76)37-53(77)31-45)23-22-56-60(62)38-61-64(42-24-46(70(2,3)4)34-47(25-42)71(5,6)7)54-20-16-17-21-55(54)65(68(56)61)43-26-48(72(8,9)10)35-49(27-43)73(11,12)13/h14-37,55,65H,1,38H2,2-13H3/t55-,65?/m0/s1.
What are the key properties of (11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene?
(11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene has a molecular weight of 1019.32 g/mol, XLogP of 20.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5,12-bis(3,5-ditert-butylphenyl)-19,30-bis(3,5-difluorophenyl)-32-methylideneoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(17),2(14),4(13),5,7,9,15,18,20,22,24,26,28,30-tetradecaene is sourced from PubChem (CID 90292038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).