CID 159982041

C117H71N5 — CID 159982041

IUPAC—
SMILESc1ccc(-c2cc(-n3c4cc5c(cc4c4ccc6ccccc6c43)C3(c4ccccc4-5)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5ccccc5c32)C2(c3ccccc3-4)c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)nc1
InChIInChI=1S/C64H39N3.C53H32N2/c1-3-20-41(21-4-1)58-39-60(66-62(65-58)42-22-5-2-6-23-42)67-59-38-48-46-27-11-14-30-52(46)64(57(48)37-49(59)47-36-35-40-19-7-8-24-43(40)61(47)67)55-33-17-15-31-53(55)63(54-32-16-18-34-56(54)64)50-28-12-9-25-44(50)45-26-10-13-29-51(45)63;1-2-16-34-33(15-1)28-29-38-40-31-48-39(32-49(40)55(51(34)38)50-27-13-14-30-54-50)37-19-5-8-22-43(37)53(48)46-25-11-9-23-44(46)52(45-24-10-12-26-47(45)53)41-20-6-3-17-35(41)36-18-4-7-21-42(36)52/h1-39H;1-32H
InChIKeyOFWVZSOLTQUWCM-UHFFFAOYSA-N
MW1546.89 g/mol
LogP27.47
Rot. Bonds4

About CID 159982041

CID 159982041 (PubChem CID 159982041) has the molecular formula C117H71N5 and a molecular weight of 1546.89 g/mol.

Molecular Properties

Compound NameCID 159982041
PubChem CID159982041
Molecular FormulaC117H71N5
Molecular Weight1546.89 g/mol
Exact Mass1545.57
IUPAC Name—
SMILESc1ccc(-c2cc(-n3c4cc5c(cc4c4ccc6ccccc6c43)C3(c4ccccc4-5)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5ccccc5c32)C2(c3ccccc3-4)c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)nc1
InChIInChI=1S/C64H39N3.C53H32N2/c1-3-20-41(21-4-1)58-39-60(66-62(65-58)42-22-5-2-6-23-42)67-59-38-48-46-27-11-14-30-52(46)64(57(48)37-49(59)47-36-35-40-19-7-8-24-43(40)61(47)67)55-33-17-15-31-53(55)63(54-32-16-18-34-56(54)64)50-28-12-9-25-44(50)45-26-10-13-29-51(45)63;1-2-16-34-33(15-1)28-29-38-40-31-48-39(32-49(40)55(51(34)38)50-27-13-14-30-54-50)37-19-5-8-22-43(37)53(48)46-25-11-9-23-44(46)52(45-24-10-12-26-47(45)53)41-20-6-3-17-35(41)36-18-4-7-21-42(36)52/h1-39H;1-32H
InChIKeyOFWVZSOLTQUWCM-UHFFFAOYSA-N
XLogP27.47
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001546.89
LogP ≤ 527.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 134551887
CID 134551887
CID 158818834
CID 158818834
25-(4,6-diphenyl-2-pyridinyl)spiro[4-oxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene-11,9'-fluorene];25-(2,6-diphenylpyrimidin-4-yl)spiro[4-oxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene-11,9'-fluorene];25-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[4-oxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene-11,9'-fluorene];25-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[4-oxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene-11,9'-fluorene]
CID 158015915
CID 134551933
CID 134551933
CID 134551786
CID 134551786
12-naphthalen-2-ylspiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,20'-pentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene]
CID 134555374
CID 162258827
CID 162258827
CID 158568558
CID 158568558
25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[11-thia-25-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene-4,9'-fluorene];25-(2,6-diphenylpyrimidin-4-yl)spiro[11-thia-25-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene-4,9'-fluorene];25-(4-fluorophenyl)spiro[11-thia-25-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene-4,9'-fluorene];25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[11-thia-25-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene-4,9'-fluorene];25-phenylspiro[11-thia-25-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene-4,9'-fluorene]
CID 158443179
11-[6-(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-2-phenylpyrimidin-4-yl]-12,12-diphenylindeno[2,1-a]carbazole;5-[6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-2-phenylpyrimidin-4-yl]-11,11-diphenylindeno[1,2-b]carbazole;5-[4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindeno[1,2-b]carbazole
CID 159275309
CID 134551819
CID 134551819
12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-7-pyridin-4-ylindeno[1,2-a]carbazole
CID 135176939

Frequently Asked Questions

What is the IUPAC name of CID 159982041?
The IUPAC name of CID 159982041 (CID 159982041) is not available.
What is the SMILES notation for CID 159982041?
The canonical SMILES for CID 159982041 is c1ccc(-c2cc(-n3c4cc5c(cc4c4ccc6ccccc6c43)C3(c4ccccc4-5)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5ccccc5c32)C2(c3ccccc3-4)c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)nc1.
What is the InChIKey of CID 159982041?
The InChIKey is OFWVZSOLTQUWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39N3.C53H32N2/c1-3-20-41(21-4-1)58-39-60(66-62(65-58)42-22-5-2-6-23-42)67-59-38-48-46-27-11-14-30-52(46)64(57(48)37-49(59)47-36-35-40-19-7-8-24-43(40)61(47)67)55-33-17-15-31-53(55)63(54-32-16-18-34-56(54)64)50-28-12-9-25-44(50)45-26-10-13-29-51(45)63;1-2-16-34-33(15-1)28-29-38-40-31-48-39(32-49(40)55(51(34)38)50-27-13-14-30-54-50)37-19-5-8-22-43(37)53(48)46-25-11-9-23-44(46)52(45-24-10-12-26-47(45)53)41-20-6-3-17-35(41)36-18-4-7-21-42(36)52/h1-39H;1-32H.
What are the key properties of CID 159982041?
CID 159982041 has a molecular weight of 1546.89 g/mol, XLogP of 27.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159982041 is sourced from PubChem (CID 159982041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).