CID 168794906

C70H45B2N3 — CID 168794906

IUPAC—
SMILESCc1cccc(C)c1B1c2cccc3c2-n2c4c1c1cccc5c1n4c1c(ccc4c1n1c6c(cccc6c(c21)B3c1c(C)cccc1C)C41c2ccccc2-c2ccccc21)C51c2ccccc2-c2ccccc21
InChIInChI=1S/C70H45B2N3/c1-38-18-13-19-39(2)58(38)71-56-34-17-35-57-66(56)75-67-60(71)46-26-15-32-52-62(46)73(67)64-54(69(52)48-28-9-5-22-42(48)43-23-6-10-29-49(43)69)36-37-55-65(64)74-63-47(61(68(74)75)72(57)59-40(3)20-14-21-41(59)4)27-16-33-53(63)70(55)50-30-11-7-24-44(50)45-25-8-12-31-51(45)70/h5-37H,1-4H3
InChIKeyBQQVQUHOXAAJQJ-UHFFFAOYSA-N
MW949.78 g/mol
LogP11.25
Rot. Bonds2

About CID 168794906

CID 168794906 (PubChem CID 168794906) has the molecular formula C70H45B2N3 and a molecular weight of 949.78 g/mol.

Molecular Properties

Compound NameCID 168794906
PubChem CID168794906
Molecular FormulaC70H45B2N3
Molecular Weight949.78 g/mol
Exact Mass949.38
IUPAC Name—
SMILESCc1cccc(C)c1B1c2cccc3c2-n2c4c1c1cccc5c1n4c1c(ccc4c1n1c6c(cccc6c(c21)B3c1c(C)cccc1C)C41c2ccccc2-c2ccccc21)C51c2ccccc2-c2ccccc21
InChIInChI=1S/C70H45B2N3/c1-38-18-13-19-39(2)58(38)71-56-34-17-35-57-66(56)75-67-60(71)46-26-15-32-52-62(46)73(67)64-54(69(52)48-28-9-5-22-42(48)43-23-6-10-29-49(43)69)36-37-55-65(64)74-63-47(61(68(74)75)72(57)59-40(3)20-14-21-41(59)4)27-16-33-53(63)70(55)50-30-11-7-24-44(50)45-25-8-12-31-51(45)70/h5-37H,1-4H3
InChIKeyBQQVQUHOXAAJQJ-UHFFFAOYSA-N
XLogP11.25
TPSA13.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.78
LogP ≤ 511.25
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

8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-14,9'-fluorene]
CID 156738665
21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene]
CID 177289460
23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene]
CID 162427744
26-methyl-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
CID 177289793
8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one
CID 166591074
spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene]
CID 162427685
1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene
CID 168794941
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
4'-methyl-9,9'-spirobi[fluorene]
CID 91359179
37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]
CID 177290168
12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene
CID 153425044
4-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15,17,19,21(25),22-dodecaene
CID 157439323

Frequently Asked Questions

What is the IUPAC name of CID 168794906?
The IUPAC name of CID 168794906 (CID 168794906) is not available.
What is the SMILES notation for CID 168794906?
The canonical SMILES for CID 168794906 is Cc1cccc(C)c1B1c2cccc3c2-n2c4c1c1cccc5c1n4c1c(ccc4c1n1c6c(cccc6c(c21)B3c1c(C)cccc1C)C41c2ccccc2-c2ccccc21)C51c2ccccc2-c2ccccc21.
What is the InChIKey of CID 168794906?
The InChIKey is BQQVQUHOXAAJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H45B2N3/c1-38-18-13-19-39(2)58(38)71-56-34-17-35-57-66(56)75-67-60(71)46-26-15-32-52-62(46)73(67)64-54(69(52)48-28-9-5-22-42(48)43-23-6-10-29-49(43)69)36-37-55-65(64)74-63-47(61(68(74)75)72(57)59-40(3)20-14-21-41(59)4)27-16-33-53(63)70(55)50-30-11-7-24-44(50)45-25-8-12-31-51(45)70/h5-37H,1-4H3.
What are the key properties of CID 168794906?
CID 168794906 has a molecular weight of 949.78 g/mol, XLogP of 11.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168794906 is sourced from PubChem (CID 168794906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).