11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine — IUPAC name, SMILES, InChIKey & properties

Name: 11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine

11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine (PubChem CID 163676561) has the molecular formula C129H84B3N11S3 and a molecular weight of 1916.80 g/mol. Its IUPAC name is 11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine.

Molecular Properties

Compound Name	11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine
PubChem CID	163676561
Molecular Formula	C129H84B3N11S3
Molecular Weight	1916.80 g/mol
Exact Mass	1915.64
IUPAC Name	11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine
SMILES	c1ccc(-c2nc3cccc4c3n2-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccc(N(c4ccccc4)c4ccccc4)cc2S3)cc1.c1ccc(-c2nc3cccc4c3n2-c2cccc3c2B4c2ccc(N(c4ccccc4)c4ccccc4)cc2S3)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)Sc2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2cccc3ncn-4c23)cc1
InChI	InChI=1S/C49H33BN4S.C43H27BN4S.C37H24BN3S/c1-6-17-34(18-7-1)49-51-43-28-16-27-42-48(43)54(49)44-31-40(53(37-23-12-4-13-24-37)38-25-14-5-15-26-38)33-46-47(44)50(42)41-30-29-39(32-45(41)55-46)52(35-19-8-2-9-20-35)36-21-10-3-11-22-36;1-3-12-28(13-4-1)47(29-14-5-2-6-15-29)30-22-23-34-40(25-30)49-41-26-31(48-37-20-9-7-16-32(37)33-17-8-10-21-38(33)48)24-39-42(41)44(34)35-18-11-19-36-43(35)46(39)27-45-36;1-4-12-25(13-5-1)37-39-31-19-10-18-30-36(31)41(37)32-20-11-21-33-35(32)38(30)29-23-22-28(24-34(29)42-33)40(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-33H;1-27H;1-24H
InChIKey	JHETYCBIHTVVPV-UHFFFAOYSA-N
XLogP	27.27
TPSA	71.35 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	15
Heavy Atoms	146
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.80
LogP ≤ 5	27.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze 11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine?

The IUPAC name of 11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine (CID 163676561) is 11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine.

What is the SMILES notation for 11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine?

The canonical SMILES for 11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine is c1ccc(-c2nc3cccc4c3n2-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccc(N(c4ccccc4)c4ccccc4)cc2S3)cc1.c1ccc(-c2nc3cccc4c3n2-c2cccc3c2B4c2ccc(N(c4ccccc4)c4ccccc4)cc2S3)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)Sc2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2cccc3ncn-4c23)cc1.

What is the InChIKey of 11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine?

The InChIKey is JHETYCBIHTVVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33BN4S.C43H27BN4S.C37H24BN3S/c1-6-17-34(18-7-1)49-51-43-28-16-27-42-48(43)54(49)44-31-40(53(37-23-12-4-13-24-37)38-25-14-5-15-26-38)33-46-47(44)50(42)41-30-29-39(32-45(41)55-46)52(35-19-8-2-9-20-35)36-21-10-3-11-22-36;1-3-12-28(13-4-1)47(29-14-5-2-6-15-29)30-22-23-34-40(25-30)49-41-26-31(48-37-20-9-7-16-32(37)33-17-8-10-21-38(33)48)24-39-42(41)44(34)35-18-11-19-36-43(35)46(39)27-45-36;1-4-12-25(13-5-1)37-39-31-19-10-18-30-36(31)41(37)32-20-11-21-33-35(32)38(30)29-23-22-28(24-34(29)42-33)40(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-33H;1-27H;1-24H.

What are the key properties of 11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine?

Where does this data come from?

All data for 11-carbazol-9-yl-N,N-diphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine is sourced from PubChem (CID 163676561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).