CID 171749657

C68H54BN2 — CID 171749657

IUPAC—
SMILESCC(C)(C)c1cc(-c2ccc3c(c2-c2cc(-c4ccccc4)cc4c2[nH]c2ccc(-c5ccccc5)cc24)[B]c2cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n-3c24)cc(C(C)(C)C)c1
InChIInChI=1S/C68H54BN2/c1-67(2,3)51-33-50(34-52(41-51)68(4,5)6)53-29-32-62-64(63(53)58-39-48(44-23-15-9-16-24-44)37-56-54-35-46(42-19-11-7-12-20-42)27-30-60(54)70-65(56)58)69-59-40-49(45-25-17-10-18-26-45)38-57-55-36-47(43-21-13-8-14-22-43)28-31-61(55)71(62)66(57)59/h7-41,70H,1-6H3
InChIKeyMPGLTVQSWPDYSN-UHFFFAOYSA-N
MW910.01 g/mol
LogP16.98
Rot. Bonds6

About CID 171749657

CID 171749657 (PubChem CID 171749657) has the molecular formula C68H54BN2 and a molecular weight of 910.01 g/mol.

Molecular Properties

Compound NameCID 171749657
PubChem CID171749657
Molecular FormulaC68H54BN2
Molecular Weight910.01 g/mol
Exact Mass909.44
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2ccc3c(c2-c2cc(-c4ccccc4)cc4c2[nH]c2ccc(-c5ccccc5)cc24)[B]c2cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n-3c24)cc(C(C)(C)C)c1
InChIInChI=1S/C68H54BN2/c1-67(2,3)51-33-50(34-52(41-51)68(4,5)6)53-29-32-62-64(63(53)58-39-48(44-23-15-9-16-24-44)37-56-54-35-46(42-19-11-7-12-20-42)27-30-60(54)70-65(56)58)69-59-40-49(45-25-17-10-18-26-45)38-57-55-36-47(43-21-13-8-14-22-43)28-31-61(55)71(62)66(57)59/h7-41,70H,1-6H3
InChIKeyMPGLTVQSWPDYSN-UHFFFAOYSA-N
XLogP16.98
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.01
LogP ≤ 516.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 171749718
CID 171749718
CID 171749653
CID 171749653
CID 171749711
CID 171749711
1,3,6-triphenyl-9H-carbazole
CID 118052457
3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole
CID 166084596
6,12-bis[2-chloro-4-(3,5-ditert-butylphenyl)phenyl]-5,11-dihydroindolo[3,2-b]carbazole
CID 164809584
3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole
CID 137368303
23-phenyl-10,18-bis(3-phenylphenyl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaene
CID 121446881
9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
CID 155636561
1-(4-tert-butylphenyl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-1,2,7,8-tetraphenylcarbazole;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-1,3,6,8-tetraphenylcarbazole;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-1,3,6-triphenylcarbazole
CID 159141335
5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene
CID 169047615
3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole
CID 169284714

Frequently Asked Questions

What is the IUPAC name of CID 171749657?
The IUPAC name of CID 171749657 (CID 171749657) is not available.
What is the SMILES notation for CID 171749657?
The canonical SMILES for CID 171749657 is CC(C)(C)c1cc(-c2ccc3c(c2-c2cc(-c4ccccc4)cc4c2[nH]c2ccc(-c5ccccc5)cc24)[B]c2cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n-3c24)cc(C(C)(C)C)c1.
What is the InChIKey of CID 171749657?
The InChIKey is MPGLTVQSWPDYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54BN2/c1-67(2,3)51-33-50(34-52(41-51)68(4,5)6)53-29-32-62-64(63(53)58-39-48(44-23-15-9-16-24-44)37-56-54-35-46(42-19-11-7-12-20-42)27-30-60(54)70-65(56)58)69-59-40-49(45-25-17-10-18-26-45)38-57-55-36-47(43-21-13-8-14-22-43)28-31-61(55)71(62)66(57)59/h7-41,70H,1-6H3.
What are the key properties of CID 171749657?
CID 171749657 has a molecular weight of 910.01 g/mol, XLogP of 16.98, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171749657 is sourced from PubChem (CID 171749657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).