18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

C90H74BN3S — CID 166562749

IUPAC18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
SMILESCC(C)(c1ccccc1)c1ccc(N2c3ccc(C(C)(C)c4ccccc4)cc3B3c4cc5sc6ccccc6c5cc4N(c4ccc(-c5ccccc5)cc4)c4cc(-n5c6ccc(C(C)(C)c7ccccc7)cc6c6cc(C(C)(C)c7ccccc7)ccc65)cc2c43)cc1
InChIInChI=1S/C90H74BN3S/c1-87(2,61-28-16-10-17-29-61)65-40-47-70(48-41-65)92-80-51-44-68(90(7,8)64-34-22-13-23-35-64)54-76(80)91-77-58-85-75(72-36-24-25-37-84(72)95-85)57-81(77)93(69-45-38-60(39-46-69)59-26-14-9-15-27-59)83-56-71(55-82(92)86(83)91)94-78-49-42-66(88(3,4)62-30-18-11-19-31-62)52-73(78)74-53-67(43-50-79(74)94)89(5,6)63-32-20-12-21-33-63/h9-58H,1-8H3
InChIKeyUNWVHTMTTBHBAW-UHFFFAOYSA-N
MW1240.48 g/mol
LogP22.20
Rot. Bonds12

About 18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 166562749) has the molecular formula C90H74BN3S and a molecular weight of 1240.48 g/mol. Its IUPAC name is 18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

Compound Name18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
PubChem CID166562749
Molecular FormulaC90H74BN3S
Molecular Weight1240.48 g/mol
Exact Mass1239.57
IUPAC Name18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
SMILESCC(C)(c1ccccc1)c1ccc(N2c3ccc(C(C)(C)c4ccccc4)cc3B3c4cc5sc6ccccc6c5cc4N(c4ccc(-c5ccccc5)cc4)c4cc(-n5c6ccc(C(C)(C)c7ccccc7)cc6c6cc(C(C)(C)c7ccccc7)ccc65)cc2c43)cc1
InChIInChI=1S/C90H74BN3S/c1-87(2,61-28-16-10-17-29-61)65-40-47-70(48-41-65)92-80-51-44-68(90(7,8)64-34-22-13-23-35-64)54-76(80)91-77-58-85-75(72-36-24-25-37-84(72)95-85)57-81(77)93(69-45-38-60(39-46-69)59-26-14-9-15-27-59)83-56-71(55-82(92)86(83)91)94-78-49-42-66(88(3,4)62-30-18-11-19-31-62)52-73(78)74-53-67(43-50-79(74)94)89(5,6)63-32-20-12-21-33-63/h9-58H,1-8H3
InChIKeyUNWVHTMTTBHBAW-UHFFFAOYSA-N
XLogP22.20
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001240.48
LogP ≤ 522.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene with MolForge

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Related Compounds

11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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 166562755
4-tert-butyl-8,14,18-tris(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-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 174112722
18-(2,7-diphenylcarbazol-9-yl)-15,21-bis(2-phenylphenyl)-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
CID 176828600
4,18-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(4-phenylphenyl)-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 169073403
18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
CID 174008206
5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
CID 176831967
10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 174008588
27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene
CID 176851262
8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-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 158965020
15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene
CID 171467454
5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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 170669459
4-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-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 168845374

Frequently Asked Questions

What is the IUPAC name of 18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?
The IUPAC name of 18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (CID 166562749) is 18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.
What is the SMILES notation for 18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?
The canonical SMILES for 18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene is CC(C)(c1ccccc1)c1ccc(N2c3ccc(C(C)(C)c4ccccc4)cc3B3c4cc5sc6ccccc6c5cc4N(c4ccc(-c5ccccc5)cc4)c4cc(-n5c6ccc(C(C)(C)c7ccccc7)cc6c6cc(C(C)(C)c7ccccc7)ccc65)cc2c43)cc1.
What is the InChIKey of 18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?
The InChIKey is UNWVHTMTTBHBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H74BN3S/c1-87(2,61-28-16-10-17-29-61)65-40-47-70(48-41-65)92-80-51-44-68(90(7,8)64-34-22-13-23-35-64)54-76(80)91-77-58-85-75(72-36-24-25-37-84(72)95-85)57-81(77)93(69-45-38-60(39-46-69)59-26-14-9-15-27-59)83-56-71(55-82(92)86(83)91)94-78-49-42-66(88(3,4)62-30-18-11-19-31-62)52-73(78)74-53-67(43-50-79(74)94)89(5,6)63-32-20-12-21-33-63/h9-58H,1-8H3.
What are the key properties of 18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?
18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1240.48 g/mol, XLogP of 22.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 166562749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).