CID 134561072

C84H56N2O2 — CID 134561072

IUPAC—
SMILESCc1ccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2cc4c(cc2C32c3ccccc3-c3ccccc32)-c2c(cc(N(c3ccccc3)c3ccc(C)cc3C)c3oc5ccccc5c23)C42c3ccccc3-c3ccccc32)c(C)c1
InChIInChI=1S/C84H56N2O2/c1-49-39-41-71(51(3)43-49)85(53-23-7-5-8-24-53)73-47-69-77(79-59-31-15-21-37-75(59)87-81(73)79)61-45-68-62(46-67(61)83(69)63-33-17-11-27-55(63)56-28-12-18-34-64(56)83)78-70(84(68)65-35-19-13-29-57(65)58-30-14-20-36-66(58)84)48-74(82-80(78)60-32-16-22-38-76(60)88-82)86(54-25-9-6-10-26-54)72-42-40-50(2)44-52(72)4/h5-48H,1-4H3
InChIKeyCCVYVHYAYJGVJD-UHFFFAOYSA-N
MW1125.38 g/mol
LogP22.35
Rot. Bonds6

About CID 134561072

CID 134561072 (PubChem CID 134561072) has the molecular formula C84H56N2O2 and a molecular weight of 1125.38 g/mol.

Molecular Properties

Compound NameCID 134561072
PubChem CID134561072
Molecular FormulaC84H56N2O2
Molecular Weight1125.38 g/mol
Exact Mass1124.43
IUPAC Name—
SMILESCc1ccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2cc4c(cc2C32c3ccccc3-c3ccccc32)-c2c(cc(N(c3ccccc3)c3ccc(C)cc3C)c3oc5ccccc5c23)C42c3ccccc3-c3ccccc32)c(C)c1
InChIInChI=1S/C84H56N2O2/c1-49-39-41-71(51(3)43-49)85(53-23-7-5-8-24-53)73-47-69-77(79-59-31-15-21-37-75(59)87-81(73)79)61-45-68-62(46-67(61)83(69)63-33-17-11-27-55(63)56-28-12-18-34-64(56)83)78-70(84(68)65-35-19-13-29-57(65)58-30-14-20-36-66(58)84)48-74(82-80(78)60-32-16-22-38-76(60)88-82)86(54-25-9-6-10-26-54)72-42-40-50(2)44-52(72)4/h5-48H,1-4H3
InChIKeyCCVYVHYAYJGVJD-UHFFFAOYSA-N
XLogP22.35
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.38
LogP ≤ 522.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-N-(2-methylphenyl)-11-N,17-N-bis(4-methyl-3-phenylphenyl)-17-N-phenylspiro[9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,9'-fluorene]-11,17-diamine
CID 171050979
6-N,6-N,31-N,31-N-tetrakis(2,4-dimethylphenyl)-3,3,34,34-tetramethyl-8,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.09,14.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4,6,9,11,13,15,18,21,23,25,27,30,32-pentadecaene-6,31-diamine
CID 134561481
16-N,16-N,24-N,24-N-tetraphenylspiro[7,26-dioxanonacyclo[18.15.0.02,18.03,15.06,14.08,13.022,34.025,33.027,32]pentatriaconta-1(20),2,4,6(14),8,10,12,15,17,21,23,25(33),27,29,31,34-hexadecaene-19,9'-fluorene]-16,24-diamine
CID 140962574
N-(9,9-dimethylfluoren-2-yl)-N-[3-methyl-4-(2-methylphenyl)phenyl]spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene-14,9'-fluorene]-11-amine
CID 122504098
6-N,6-N,31-N,31-N-tetrakis(2,4-dimethylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4,6,8,10,12,15,18,21,23,25,27,30,32-pentadecaene-6,31-diamine
CID 134561184
14,31-dibromo-17,17,34,34-tetramethyl-12,29-dioxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4,6,8,10,13,15,18,21,23,25,27,30,32-pentadecaene;17,17,34,34-tetramethyl-14-N,14-N,31-N,31-N-tetraphenyl-12,29-dioxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4,6,8,10,13,15,18,21,23,25,27,30,32-pentadecaene-14,31-diamine
CID 158247640
6-N,31-N-bis(2,4-dimethylphenyl)-3,3,34,34-tetramethyl-6-N,31-N-diphenyl-14,29-dioxa-3,34-disilanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene-6,31-diamine
CID 153440180
15-N',21-N'-bis(2,4-dimethylphenyl)-13',13'-dimethyl-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-23-oxaoctacyclo[15.14.0.02,14.03,12.06,11.019,31.022,30.024,29]hentriaconta-1,3(12),4,6,8,10,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine
CID 138735274
12-N,18-N-bis(2,5-dimethylphenyl)-12-N,18-N,15,15-tetraphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 146526608
14-N,31-N-bis(2,4-dimethylphenyl)-14-N,31-N-bis(4-methylphenyl)-12,17,29,34-tetraoxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31-pentadecaene-14,31-diamine
CID 134561114
9-N',15-N'-di(dibenzofuran-4-yl)-9-N',15-N'-bis(3-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine
CID 137493854
N-(15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(2,4-dimethylphenyl)-15,15-dimethyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaen-12-amine
CID 155088734

Frequently Asked Questions

What is the IUPAC name of CID 134561072?
The IUPAC name of CID 134561072 (CID 134561072) is not available.
What is the SMILES notation for CID 134561072?
The canonical SMILES for CID 134561072 is Cc1ccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2cc4c(cc2C32c3ccccc3-c3ccccc32)-c2c(cc(N(c3ccccc3)c3ccc(C)cc3C)c3oc5ccccc5c23)C42c3ccccc3-c3ccccc32)c(C)c1.
What is the InChIKey of CID 134561072?
The InChIKey is CCVYVHYAYJGVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56N2O2/c1-49-39-41-71(51(3)43-49)85(53-23-7-5-8-24-53)73-47-69-77(79-59-31-15-21-37-75(59)87-81(73)79)61-45-68-62(46-67(61)83(69)63-33-17-11-27-55(63)56-28-12-18-34-64(56)83)78-70(84(68)65-35-19-13-29-57(65)58-30-14-20-36-66(58)84)48-74(82-80(78)60-32-16-22-38-76(60)88-82)86(54-25-9-6-10-26-54)72-42-40-50(2)44-52(72)4/h5-48H,1-4H3.
What are the key properties of CID 134561072?
CID 134561072 has a molecular weight of 1125.38 g/mol, XLogP of 22.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134561072 is sourced from PubChem (CID 134561072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).