CID 176617238

C98H73B2N4OSe — CID 176617238

IUPAC—
SMILESCC(C)(C)c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1ccccc1B2c1cc2c(cc1[Se])N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccccc4c4ccccc42)cc1N3c1cccc2c1oc1ccccc12
InChIInChI=1S/C98H73B2N4OSe/c1-97(2,3)66-52-54-78-86(56-66)103(94-69(62-30-11-7-12-31-62)41-27-42-70(94)63-32-13-8-14-33-63)84-49-25-22-46-77(84)99(78)81-60-80-88(61-92(81)106)104(95-71(64-34-15-9-16-35-64)43-28-44-72(95)65-36-17-10-18-37-65)90-58-67(98(4,5)6)57-89-93(90)100(80)79-55-53-68(101-82-47-23-19-38-73(82)74-39-20-24-48-83(74)101)59-87(79)102(89)85-50-29-45-76-75-40-21-26-51-91(75)105-96(76)85/h7-61H,1-6H3
InChIKeyIWTHAXGTYZWNPK-UHFFFAOYSA-N
MW1423.27 g/mol
LogP21.12
Rot. Bonds9

About CID 176617238

CID 176617238 (PubChem CID 176617238) has the molecular formula C98H73B2N4OSe and a molecular weight of 1423.27 g/mol.

Molecular Properties

Compound NameCID 176617238
PubChem CID176617238
Molecular FormulaC98H73B2N4OSe
Molecular Weight1423.27 g/mol
Exact Mass1423.51
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1ccccc1B2c1cc2c(cc1[Se])N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccccc4c4ccccc42)cc1N3c1cccc2c1oc1ccccc12
InChIInChI=1S/C98H73B2N4OSe/c1-97(2,3)66-52-54-78-86(56-66)103(94-69(62-30-11-7-12-31-62)41-27-42-70(94)63-32-13-8-14-33-63)84-49-25-22-46-77(84)99(78)81-60-80-88(61-92(81)106)104(95-71(64-34-15-9-16-35-64)43-28-44-72(95)65-36-17-10-18-37-65)90-58-67(98(4,5)6)57-89-93(90)100(80)79-55-53-68(101-82-47-23-19-38-73(82)74-39-20-24-48-83(74)101)59-87(79)102(89)85-50-29-45-76-75-40-21-26-51-91(75)105-96(76)85/h7-61H,1-6H3
InChIKeyIWTHAXGTYZWNPK-UHFFFAOYSA-N
XLogP21.12
TPSA27.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001423.27
LogP ≤ 521.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
CID 176617246
15,25-bis(4-tert-butylphenyl)-9-carbazol-9-yl-28-dibenzofuran-4-yl-18-(2,6-diphenylphenyl)-12,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
CID 176617221
15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene
CID 176617278
15,25-ditert-butyl-28-dibenzofuran-4-yl-12,22-bis(2,6-diphenylphenyl)-9-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene
CID 176617215
15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene
CID 176617288
23,29-di(carbazol-9-yl)-20-dibenzofuran-4-yl-26-(2,6-diphenylphenyl)-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5,7,9(34),10,12,14,18,21(33),22,24,27(32),28,30-pentadecaene
CID 167378075
[31-carbazol-9-yl-12-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-28-phenyl-15-trimethylsilyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-yl]-trimethylsilane
CID 176617270
11-(4-carbazol-9-yldibenzofuran-2-yl)-5-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene
CID 169283507
5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene
CID 177107531
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-bis(5-phenylindolo[3,2-b]carbazol-11-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 176628214
2-[2,6-bis(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-16-(2,6-diphenylphenyl)-12,13-diphenyl-19-oxa-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10,12,14,17,20,22,24,26-dodecaene
CID 176851306
18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
CID 177058716

Frequently Asked Questions

What is the IUPAC name of CID 176617238?
The IUPAC name of CID 176617238 (CID 176617238) is not available.
What is the SMILES notation for CID 176617238?
The canonical SMILES for CID 176617238 is CC(C)(C)c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1ccccc1B2c1cc2c(cc1[Se])N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccccc4c4ccccc42)cc1N3c1cccc2c1oc1ccccc12.
What is the InChIKey of CID 176617238?
The InChIKey is IWTHAXGTYZWNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H73B2N4OSe/c1-97(2,3)66-52-54-78-86(56-66)103(94-69(62-30-11-7-12-31-62)41-27-42-70(94)63-32-13-8-14-33-63)84-49-25-22-46-77(84)99(78)81-60-80-88(61-92(81)106)104(95-71(64-34-15-9-16-35-64)43-28-44-72(95)65-36-17-10-18-37-65)90-58-67(98(4,5)6)57-89-93(90)100(80)79-55-53-68(101-82-47-23-19-38-73(82)74-39-20-24-48-83(74)101)59-87(79)102(89)85-50-29-45-76-75-40-21-26-51-91(75)105-96(76)85/h7-61H,1-6H3.
What are the key properties of CID 176617238?
CID 176617238 has a molecular weight of 1423.27 g/mol, XLogP of 21.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176617238 is sourced from PubChem (CID 176617238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).