CID 167382551

C68H35BN2O — CID 167382551

IUPAC—
SMILESc1ccc2c(c1)-c1ccccc1C21c2cccc3c2B2c4c1cc1c5cccc6c7ccccc7n(c1c4Oc1c2c(cc2c4cccc7c8ccccc8n(c12)c74)C31c2ccccc2-c2ccccc21)c65
InChIInChI=1S/C68H35BN2O/c1-7-26-48-36(16-1)37-17-2-8-27-49(37)67(48)52-30-15-31-53-58(52)69-59-54(67)34-46-44-24-13-22-42-40-20-5-11-32-56(40)70(61(42)44)63(46)65(59)72-66-60(69)55(68(53)50-28-9-3-18-38(50)39-19-4-10-29-51(39)68)35-47-45-25-14-23-43-41-21-6-12-33-57(41)71(62(43)45)64(47)66/h1-35H
InChIKeyWHPSFJXDFCQNSQ-UHFFFAOYSA-N
MW906.85 g/mol
LogP13.96
Rot. Bonds

About CID 167382551

CID 167382551 (PubChem CID 167382551) has the molecular formula C68H35BN2O and a molecular weight of 906.85 g/mol.

Molecular Properties

Compound NameCID 167382551
PubChem CID167382551
Molecular FormulaC68H35BN2O
Molecular Weight906.85 g/mol
Exact Mass906.28
IUPAC Name—
SMILESc1ccc2c(c1)-c1ccccc1C21c2cccc3c2B2c4c1cc1c5cccc6c7ccccc7n(c1c4Oc1c2c(cc2c4cccc7c8ccccc8n(c12)c74)C31c2ccccc2-c2ccccc21)c65
InChIInChI=1S/C68H35BN2O/c1-7-26-48-36(16-1)37-17-2-8-27-49(37)67(48)52-30-15-31-53-58(52)69-59-54(67)34-46-44-24-13-22-42-40-20-5-11-32-56(40)70(61(42)44)63(46)65(59)72-66-60(69)55(68(53)50-28-9-3-18-38(50)39-19-4-10-29-51(39)68)35-47-45-25-14-23-43-41-21-6-12-33-57(41)71(62(43)45)64(47)66/h1-35H
InChIKeyWHPSFJXDFCQNSQ-UHFFFAOYSA-N
XLogP13.96
TPSA18.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.85
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(5'-carbazol-9-ylspiro[fluorene-9,9'-xanthene]-4'-yl)carbazole
CID 167178045
12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene
CID 138745082
spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene]
CID 176726901
3-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 155334009
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 158101812
24-(9,9'-spirobi[fluorene]-3-yl)-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574831
CID 169076693
CID 169076693
N-phenyl-N-(4-trimethylsilylphenyl)spiro[1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2,4,6,8,11,13,15,17,19(26),20,22,24-dodecaene-10,9'-fluorene]-13-amine
CID 146929973
46,46-dimethyl-20,26-dithia-5,41-diaza-1-boratetradecacyclo[23.19.1.13,43.15,12.130,34.02,19.04,17.06,11.021,45.027,44.029,42.035,40.016,48.041,47]octatetraconta-2(19),3,6,8,10,12(48),13,15,17,21(45),22,24,27(44),28,30,32,34(47),35,37,39,42-henicosaene
CID 167382941
16-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 135245562
11,11,23,23-tetramethyl-1-azanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2,4(12),5,7,9,13,15(33),16,18,20,22(30),24,26,28,31-pentadecaene
CID 146376476

Frequently Asked Questions

What is the IUPAC name of CID 167382551?
The IUPAC name of CID 167382551 (CID 167382551) is not available.
What is the SMILES notation for CID 167382551?
The canonical SMILES for CID 167382551 is c1ccc2c(c1)-c1ccccc1C21c2cccc3c2B2c4c1cc1c5cccc6c7ccccc7n(c1c4Oc1c2c(cc2c4cccc7c8ccccc8n(c12)c74)C31c2ccccc2-c2ccccc21)c65.
What is the InChIKey of CID 167382551?
The InChIKey is WHPSFJXDFCQNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H35BN2O/c1-7-26-48-36(16-1)37-17-2-8-27-49(37)67(48)52-30-15-31-53-58(52)69-59-54(67)34-46-44-24-13-22-42-40-20-5-11-32-56(40)70(61(42)44)63(46)65(59)72-66-60(69)55(68(53)50-28-9-3-18-38(50)39-19-4-10-29-51(39)68)35-47-45-25-14-23-43-41-21-6-12-33-57(41)71(62(43)45)64(47)66/h1-35H.
What are the key properties of CID 167382551?
CID 167382551 has a molecular weight of 906.85 g/mol, XLogP of 13.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167382551 is sourced from PubChem (CID 167382551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).