11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole

C48H31BN2O2 — CID 170532788

IUPAC11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole
SMILESC1=CC2c3ccc4c5ccccc5n(-c5ccc(-c6cc7c8c(c6)Oc6ccccc6B8c6ccccc6O7)cc5)c4c3N(c3ccccc3)C2C=C1
InChIInChI=1S/C48H31BN2O2/c1-2-12-32(13-3-1)50-40-18-8-4-14-34(40)36-26-27-37-35-15-5-9-19-41(35)51(48(37)47(36)50)33-24-22-30(23-25-33)31-28-44-46-45(29-31)53-43-21-11-7-17-39(43)49(46)38-16-6-10-20-42(38)52-44/h1-29,34,40H
InChIKeyFLZGORBNXYCCJP-UHFFFAOYSA-N
MW678.60 g/mol
LogP9.91
Rot. Bonds3

About 11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole

11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole (PubChem CID 170532788) has the molecular formula C48H31BN2O2 and a molecular weight of 678.60 g/mol. Its IUPAC name is 11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole.

Molecular Properties

Compound Name11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole
PubChem CID170532788
Molecular FormulaC48H31BN2O2
Molecular Weight678.60 g/mol
Exact Mass678.25
IUPAC Name11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole
SMILESC1=CC2c3ccc4c5ccccc5n(-c5ccc(-c6cc7c8c(c6)Oc6ccccc6B8c6ccccc6O7)cc5)c4c3N(c3ccccc3)C2C=C1
InChIInChI=1S/C48H31BN2O2/c1-2-12-32(13-3-1)50-40-18-8-4-14-34(40)36-26-27-37-35-15-5-9-19-41(35)51(48(37)47(36)50)33-24-22-30(23-25-33)31-28-44-46-45(29-31)53-43-21-11-7-17-39(43)49(46)38-16-6-10-20-42(38)52-44/h1-29,34,40H
InChIKeyFLZGORBNXYCCJP-UHFFFAOYSA-N
XLogP9.91
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.60
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole with MolForge

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Related Compounds

5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-5,17-diamine
CID 163904965
9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole
CID 144878930
9-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole
CID 123573713
11-phenyl-12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole
CID 167285574
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole
CID 139479529
2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-9-phenylcarbazole;3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-9-phenylcarbazole;4,18-diphenyl-8,14-dioxa-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;5,17-diphenyl-8,14-dioxa-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 159745329
3-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazol-3-yl]-9-phenylcarbazole
CID 123773777
18-(4-carbazol-9-ylphenyl)-11,25-diphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene
CID 144879554
25-(9-phenylcarbazol-3-yl)-14-oxa-25-azahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-1(15),2,4,6,8,10,12,16,18(26),20,22-undecaene
CID 129306290
11-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole
CID 123849393
5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]indolo[3,2-c]carbazole
CID 168757527
9-[3-(4,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]carbazole
CID 144878708

Frequently Asked Questions

What is the IUPAC name of 11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole?
The IUPAC name of 11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole (CID 170532788) is 11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole.
What is the SMILES notation for 11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole?
The canonical SMILES for 11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole is C1=CC2c3ccc4c5ccccc5n(-c5ccc(-c6cc7c8c(c6)Oc6ccccc6B8c6ccccc6O7)cc5)c4c3N(c3ccccc3)C2C=C1.
What is the InChIKey of 11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole?
The InChIKey is FLZGORBNXYCCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31BN2O2/c1-2-12-32(13-3-1)50-40-18-8-4-14-34(40)36-26-27-37-35-15-5-9-19-41(35)51(48(37)47(36)50)33-24-22-30(23-25-33)31-28-44-46-45(29-31)53-43-21-11-7-17-39(43)49(46)38-16-6-10-20-42(38)52-44/h1-29,34,40H.
What are the key properties of 11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole?
11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole has a molecular weight of 678.60 g/mol, XLogP of 9.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole is sourced from PubChem (CID 170532788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).