CID 174127363

C72H69BN3 — CID 174127363

IUPAC—
SMILESCc1cc(C(C)(C)C)ccc1N1c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2[B]c2c(-c3cc4ccccc4cc3Nc3ccc4c(c3)C(C)(C)c3ccccc3-4)cc3ccccc3c21
InChIInChI=1S/C72H69BN3/c1-45-39-51(71(8,9)10)29-38-65(45)76-66-44-55(75(53-31-25-49(26-32-53)69(2,3)4)54-33-27-50(28-34-54)70(5,6)7)35-37-63(66)73-67-60(41-48-21-15-16-22-56(48)68(67)76)59-40-46-19-13-14-20-47(46)42-64(59)74-52-30-36-58-57-23-17-18-24-61(57)72(11,12)62(58)43-52/h13-44,74H,1-12H3
InChIKeySHQNDHMCSHKSBV-UHFFFAOYSA-N
MW987.18 g/mol
LogP18.82
Rot. Bonds7

About CID 174127363

CID 174127363 (PubChem CID 174127363) has the molecular formula C72H69BN3 and a molecular weight of 987.18 g/mol.

Molecular Properties

Compound NameCID 174127363
PubChem CID174127363
Molecular FormulaC72H69BN3
Molecular Weight987.18 g/mol
Exact Mass986.56
IUPAC Name—
SMILESCc1cc(C(C)(C)C)ccc1N1c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2[B]c2c(-c3cc4ccccc4cc3Nc3ccc4c(c3)C(C)(C)c3ccccc3-4)cc3ccccc3c21
InChIInChI=1S/C72H69BN3/c1-45-39-51(71(8,9)10)29-38-65(45)76-66-44-55(75(53-31-25-49(26-32-53)69(2,3)4)54-33-27-50(28-34-54)70(5,6)7)35-37-63(66)73-67-60(41-48-21-15-16-22-56(48)68(67)76)59-40-46-19-13-14-20-47(46)42-64(59)74-52-30-36-58-57-23-17-18-24-61(57)72(11,12)62(58)43-52/h13-44,74H,1-12H3
InChIKeySHQNDHMCSHKSBV-UHFFFAOYSA-N
XLogP18.82
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.18
LogP ≤ 518.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174133031
CID 174133031
CID 174127382
CID 174127382
CID 174127377
CID 174127377
5-N,11-N,17-N-tris(4-tert-butylphenyl)-5-N,11-N,17-N-tris(9,9-dimethylfluoren-2-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine
CID 89074314
CID 174126446
CID 174126446
7-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-(3-methylnaphthalen-1-yl)fluoren-2-amine
CID 174309728
CID 174017872
CID 174017872
N-(4-tert-butylphenyl)naphthalen-1-amine;9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine;N-naphthalen-1-yl-9,9-diphenylfluoren-2-amine;N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 157367101
11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
CID 171764744
N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 70893084
N-(9,9-dimethylfluoren-3-yl)phenanthren-9-amine
CID 134401870
CID 174018276
CID 174018276

Frequently Asked Questions

What is the IUPAC name of CID 174127363?
The IUPAC name of CID 174127363 (CID 174127363) is not available.
What is the SMILES notation for CID 174127363?
The canonical SMILES for CID 174127363 is Cc1cc(C(C)(C)C)ccc1N1c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2[B]c2c(-c3cc4ccccc4cc3Nc3ccc4c(c3)C(C)(C)c3ccccc3-4)cc3ccccc3c21.
What is the InChIKey of CID 174127363?
The InChIKey is SHQNDHMCSHKSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H69BN3/c1-45-39-51(71(8,9)10)29-38-65(45)76-66-44-55(75(53-31-25-49(26-32-53)69(2,3)4)54-33-27-50(28-34-54)70(5,6)7)35-37-63(66)73-67-60(41-48-21-15-16-22-56(48)68(67)76)59-40-46-19-13-14-20-47(46)42-64(59)74-52-30-36-58-57-23-17-18-24-61(57)72(11,12)62(58)43-52/h13-44,74H,1-12H3.
What are the key properties of CID 174127363?
CID 174127363 has a molecular weight of 987.18 g/mol, XLogP of 18.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174127363 is sourced from PubChem (CID 174127363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).