CID 174063495

C60H29B7N6O — CID 174063495

IUPAC—
SMILES[B]C([B])([B])c1c2ccccc2n2c3c4c5c(c6c7ccccc7n(-c7ccccc7)c63)Oc3c6c7c(c8c3c3ccccc3n8-c3ccccc3)n3c8ccccc8c(C([B])([B])[B])c3n7-c3cccc(c3B56)-n4c12
InChIInChI=1S/C60H29B7N6O/c61-59(62,63)44-34-22-9-13-26-38(34)70-53-49-42(32-20-7-11-24-36(32)68(49)30-16-3-1-4-17-30)55-47-51(53)72(57(44)70)40-28-15-29-41-46(40)67(47)48-52-54(71-39-27-14-10-23-35(39)45(60(64,65)66)58(71)73(41)52)50-43(56(48)74-55)33-21-8-12-25-37(33)69(50)31-18-5-2-6-19-31/h1-29H
InChIKeyCXVMKFSSJDTPGY-UHFFFAOYSA-N
MW925.62 g/mol
LogP9.06
Rot. Bonds4

About CID 174063495

CID 174063495 (PubChem CID 174063495) has the molecular formula C60H29B7N6O and a molecular weight of 925.62 g/mol.

Molecular Properties

Compound NameCID 174063495
PubChem CID174063495
Molecular FormulaC60H29B7N6O
Molecular Weight925.62 g/mol
Exact Mass926.31
IUPAC Name—
SMILES[B]C([B])([B])c1c2ccccc2n2c3c4c5c(c6c7ccccc7n(-c7ccccc7)c63)Oc3c6c7c(c8c3c3ccccc3n8-c3ccccc3)n3c8ccccc8c(C([B])([B])[B])c3n7-c3cccc(c3B56)-n4c12
InChIInChI=1S/C60H29B7N6O/c61-59(62,63)44-34-22-9-13-26-38(34)70-53-49-42(32-20-7-11-24-36(32)68(49)30-16-3-1-4-17-30)55-47-51(53)72(57(44)70)40-28-15-29-41-46(40)67(47)48-52-54(71-39-27-14-10-23-35(39)45(60(64,65)66)58(71)73(41)52)50-43(56(48)74-55)33-21-8-12-25-37(33)69(50)31-18-5-2-6-19-31/h1-29H
InChIKeyCXVMKFSSJDTPGY-UHFFFAOYSA-N
XLogP9.06
TPSA37.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.62
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane
CID 156855200
6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene
CID 162427628
8,14-diphenyl-3,19-bis(9-phenylcarbazol-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317361
4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene
CID 168728436
1-carbazol-9-yl-9-[9-(9-phenylcarbazol-1-yl)carbazol-4-yl]carbazole
CID 177094947
1-(4-carbazol-9-ylcarbazol-9-yl)-9-(9-phenylcarbazol-1-yl)carbazole
CID 177094929
9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene
CID 166016055
9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 138729692
9-dibenzofuran-1-yl-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134369922
12,18-diphenyl-15-(9-phenylcarbazol-4-yl)-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 174349441
12-phenyl-5-(9-phenylcarbazol-1-yl)indolo[3,2-c]carbazole
CID 130417453
27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene
CID 160864679

Frequently Asked Questions

What is the IUPAC name of CID 174063495?
The IUPAC name of CID 174063495 (CID 174063495) is not available.
What is the SMILES notation for CID 174063495?
The canonical SMILES for CID 174063495 is [B]C([B])([B])c1c2ccccc2n2c3c4c5c(c6c7ccccc7n(-c7ccccc7)c63)Oc3c6c7c(c8c3c3ccccc3n8-c3ccccc3)n3c8ccccc8c(C([B])([B])[B])c3n7-c3cccc(c3B56)-n4c12.
What is the InChIKey of CID 174063495?
The InChIKey is CXVMKFSSJDTPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H29B7N6O/c61-59(62,63)44-34-22-9-13-26-38(34)70-53-49-42(32-20-7-11-24-36(32)68(49)30-16-3-1-4-17-30)55-47-51(53)72(57(44)70)40-28-15-29-41-46(40)67(47)48-52-54(71-39-27-14-10-23-35(39)45(60(64,65)66)58(71)73(41)52)50-43(56(48)74-55)33-21-8-12-25-37(33)69(50)31-18-5-2-6-19-31/h1-29H.
What are the key properties of CID 174063495?
CID 174063495 has a molecular weight of 925.62 g/mol, XLogP of 9.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174063495 is sourced from PubChem (CID 174063495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).