CID 146436706

C111H71NO2 — CID 146436706

IUPAC—
SMILESCC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)c5oc6ccccc6c5c3-4)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)ccc2-c2c1cc(-c1ccc(-c3ccccc3)cc1)c1c2-c2ccccc2C1
InChIInChI=1S/C111H71NO2/c1-108(2)91-56-68(48-51-77(91)102-96(108)59-81(84-55-67-29-11-12-30-71(67)101(84)102)66-45-43-64(44-46-66)63-25-7-5-8-26-63)112(69-49-52-78-92(57-69)109(3,4)97-60-82(65-27-9-6-10-28-65)107-106(103(78)97)80-36-18-24-42-99(80)114-107)70-47-50-76-83-61-95-85(62-94(83)111(93(76)58-70)88-39-21-15-33-74(88)75-34-16-22-40-89(75)111)104-90(53-54-100-105(104)79-35-17-23-41-98(79)113-100)110(95)86-37-19-13-31-72(86)73-32-14-20-38-87(73)110/h5-54,56-62H,55H2,1-4H3
InChIKeyZQFKNXFNEJCPKZ-UHFFFAOYSA-N
MW1450.79 g/mol
LogP28.83
Rot. Bonds6

About CID 146436706

CID 146436706 (PubChem CID 146436706) has the molecular formula C111H71NO2 and a molecular weight of 1450.79 g/mol.

Molecular Properties

Compound NameCID 146436706
PubChem CID146436706
Molecular FormulaC111H71NO2
Molecular Weight1450.79 g/mol
Exact Mass1449.55
IUPAC Name—
SMILESCC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)c5oc6ccccc6c5c3-4)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)ccc2-c2c1cc(-c1ccc(-c3ccccc3)cc1)c1c2-c2ccccc2C1
InChIInChI=1S/C111H71NO2/c1-108(2)91-56-68(48-51-77(91)102-96(108)59-81(84-55-67-29-11-12-30-71(67)101(84)102)66-45-43-64(44-46-66)63-25-7-5-8-26-63)112(69-49-52-78-92(57-69)109(3,4)97-60-82(65-27-9-6-10-28-65)107-106(103(78)97)80-36-18-24-42-99(80)114-107)70-47-50-76-83-61-95-85(62-94(83)111(93(76)58-70)88-39-21-15-33-74(88)75-34-16-22-40-89(75)111)104-90(53-54-100-105(104)79-35-17-23-41-98(79)113-100)110(95)86-37-19-13-31-72(86)73-32-14-20-38-87(73)110/h5-54,56-62H,55H2,1-4H3
InChIKeyZQFKNXFNEJCPKZ-UHFFFAOYSA-N
XLogP28.83
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001450.79
LogP ≤ 528.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 146436698
CID 146436698
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
CID 163812716
CID 163812716
N-(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)-15,15,25,25-tetramethyl-N-(3-phenylphenyl)-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-amine
CID 163949132
N-[14,14-dimethyl-11-(4-methylphenyl)-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]-15,15,25,25-tetramethyl-N-phenyl-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-amine
CID 163893972
N-[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]-15,15,25,25-tetramethyl-N-(2,4,6-trimethylphenyl)-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-amine
CID 146436585
N-(9,9-dimethylfluoren-2-yl)-N-spiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-4-amine;N-(2-phenylphenyl)-N-spiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine;N-(4-phenylphenyl)-N-spiro[pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine
CID 160844533
N-dibenzofuran-3-yl-N-[14,14-dimethyl-11-(4-methylphenyl)-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]-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-amine
CID 163415367
9,9-dimethyl-N-phenyl-N-(3-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'-ylphenyl)fluoren-2-amine
CID 167118024
N-(11-dibenzofuran-3-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)-15,15,25,25-tetramethyl-N-(2-phenylphenyl)-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-amine
CID 146436608
7'-phenyl-N,N-bis(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 122504195
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

Frequently Asked Questions

What is the IUPAC name of CID 146436706?
The IUPAC name of CID 146436706 (CID 146436706) is not available.
What is the SMILES notation for CID 146436706?
The canonical SMILES for CID 146436706 is CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)c5oc6ccccc6c5c3-4)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)ccc2-c2c1cc(-c1ccc(-c3ccccc3)cc1)c1c2-c2ccccc2C1.
What is the InChIKey of CID 146436706?
The InChIKey is ZQFKNXFNEJCPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H71NO2/c1-108(2)91-56-68(48-51-77(91)102-96(108)59-81(84-55-67-29-11-12-30-71(67)101(84)102)66-45-43-64(44-46-66)63-25-7-5-8-26-63)112(69-49-52-78-92(57-69)109(3,4)97-60-82(65-27-9-6-10-28-65)107-106(103(78)97)80-36-18-24-42-99(80)114-107)70-47-50-76-83-61-95-85(62-94(83)111(93(76)58-70)88-39-21-15-33-74(88)75-34-16-22-40-89(75)111)104-90(53-54-100-105(104)79-35-17-23-41-98(79)113-100)110(95)86-37-19-13-31-72(86)73-32-14-20-38-87(73)110/h5-54,56-62H,55H2,1-4H3.
What are the key properties of CID 146436706?
CID 146436706 has a molecular weight of 1450.79 g/mol, XLogP of 28.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146436706 is sourced from PubChem (CID 146436706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).