CID 146439545

C95H64O2 — CID 146439545

IUPAC—
SMILESCC1(C)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(CC(Cc3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)cc2C1(C)C
InChIInChI=1S/C95H64O2/c1-92(2)71-31-15-12-28-65(71)88-90(92)89-86(87-68-30-14-21-37-82(68)97-91(87)88)66-44-40-55(50-77(66)93(89,3)4)49-59(48-54-38-41-57(42-39-54)56-22-6-5-7-23-56)58-43-45-64-69-52-80-70(53-79(69)95(78(64)51-58)74-34-18-10-26-62(74)63-27-11-19-35-75(63)95)84-76(46-47-83-85(84)67-29-13-20-36-81(67)96-83)94(80)72-32-16-8-24-60(72)61-25-9-17-33-73(61)94/h5-47,50-53,59H,48-49H2,1-4H3
InChIKeyJRDREPNKFYPVRA-UHFFFAOYSA-N
MW1237.56 g/mol
LogP24.02
Rot. Bonds6

About CID 146439545

CID 146439545 (PubChem CID 146439545) has the molecular formula C95H64O2 and a molecular weight of 1237.56 g/mol.

Molecular Properties

Compound NameCID 146439545
PubChem CID146439545
Molecular FormulaC95H64O2
Molecular Weight1237.56 g/mol
Exact Mass1236.49
IUPAC Name—
SMILESCC1(C)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(CC(Cc3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)cc2C1(C)C
InChIInChI=1S/C95H64O2/c1-92(2)71-31-15-12-28-65(71)88-90(92)89-86(87-68-30-14-21-37-82(68)97-91(87)88)66-44-40-55(50-77(66)93(89,3)4)49-59(48-54-38-41-57(42-39-54)56-22-6-5-7-23-56)58-43-45-64-69-52-80-70(53-79(69)95(78(64)51-58)74-34-18-10-26-62(74)63-27-11-19-35-75(63)95)84-76(46-47-83-85(84)67-29-13-20-36-81(67)96-83)94(80)72-32-16-8-24-60(72)61-25-9-17-33-73(61)94/h5-47,50-53,59H,48-49H2,1-4H3
InChIKeyJRDREPNKFYPVRA-UHFFFAOYSA-N
XLogP24.02
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.56
LogP ≤ 524.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

15-[2-(14,14-dimethyl-11-phenyl-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)-1-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)ethyl]-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
CID 146439468
CID 146439503
CID 146439503
18,18,21,21-tetramethyl-N-(9,9'-spirobi[fluorene]-2-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-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-dodecaen-15-amine
CID 146439731
15-[2-[11-(9,9-dimethylfluoren-2-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]-1-(2,6-dimethylphenyl)ethyl]-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
CID 146432621
15-[1-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-2-[14,14-dimethyl-11-(4-phenylphenyl)-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]ethyl]-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
CID 146432259
18,18,21,21-tetramethyl-N-(15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-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-dodecaen-15-amine
CID 146439465
22-[2-(2,6-dimethylphenyl)-3-(14,14-dimethyl-11-phenyl-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)propyl]-15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaene
CID 146436730
CID 164754696
CID 164754696
N-dibenzofuran-3-yl-18,18,21,21-tetramethyl-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-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-dodecaen-15-amine
CID 146439890
N-dibenzofuran-4-yl-18,18,21,21-tetramethyl-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-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-dodecaen-15-amine
CID 164754731
N-dibenzofuran-1-yl-11-phenyl-N-(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-yl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine
CID 164801103
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-2'-amine
CID 122504141

Frequently Asked Questions

What is the IUPAC name of CID 146439545?
The IUPAC name of CID 146439545 (CID 146439545) is not available.
What is the SMILES notation for CID 146439545?
The canonical SMILES for CID 146439545 is CC1(C)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(CC(Cc3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)cc2C1(C)C.
What is the InChIKey of CID 146439545?
The InChIKey is JRDREPNKFYPVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H64O2/c1-92(2)71-31-15-12-28-65(71)88-90(92)89-86(87-68-30-14-21-37-82(68)97-91(87)88)66-44-40-55(50-77(66)93(89,3)4)49-59(48-54-38-41-57(42-39-54)56-22-6-5-7-23-56)58-43-45-64-69-52-80-70(53-79(69)95(78(64)51-58)74-34-18-10-26-62(74)63-27-11-19-35-75(63)95)84-76(46-47-83-85(84)67-29-13-20-36-81(67)96-83)94(80)72-32-16-8-24-60(72)61-25-9-17-33-73(61)94/h5-47,50-53,59H,48-49H2,1-4H3.
What are the key properties of CID 146439545?
CID 146439545 has a molecular weight of 1237.56 g/mol, XLogP of 24.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146439545 is sourced from PubChem (CID 146439545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).