15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine

C60H35B2N3O4 — CID 161253766

IUPAC15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cccc5c2B4c2cc4c(cc2O3)Oc2cc(-n3c6ccccc6c6ccccc63)cc3c2B4c2c(cccc2O5)O3)cc1
InChIInChI=1S/C60H35B2N3O4/c1-4-16-36(17-5-1)63(37-18-6-2-7-19-37)39-30-48-58-54(31-39)68-52-35-53-44-34-43(52)61(58)57-47(64(48)38-20-8-3-9-21-38)26-14-27-49(57)66-50-28-15-29-51-59(50)62(44)60-55(67-51)32-40(33-56(60)69-53)65-45-24-12-10-22-41(45)42-23-11-13-25-46(42)65/h1-35H
InChIKeyOMHAOVPYONMMQF-UHFFFAOYSA-N
MW883.58 g/mol
LogP11.49
Rot. Bonds5

About 15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine

15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine (PubChem CID 161253766) has the molecular formula C60H35B2N3O4 and a molecular weight of 883.58 g/mol. Its IUPAC name is 15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine.

Molecular Properties

Compound Name15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine
PubChem CID161253766
Molecular FormulaC60H35B2N3O4
Molecular Weight883.58 g/mol
Exact Mass883.28
IUPAC Name15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cccc5c2B4c2cc4c(cc2O3)Oc2cc(-n3c6ccccc6c6ccccc63)cc3c2B4c2c(cccc2O5)O3)cc1
InChIInChI=1S/C60H35B2N3O4/c1-4-16-36(17-5-1)63(37-18-6-2-7-19-37)39-30-48-58-54(31-39)68-52-35-53-44-34-43(52)61(58)57-47(64(48)38-20-8-3-9-21-38)26-14-27-49(57)66-50-28-15-29-51-59(50)62(44)60-55(67-51)32-40(33-56(60)69-53)65-45-24-12-10-22-41(45)42-23-11-13-25-46(42)65/h1-35H
InChIKeyOMHAOVPYONMMQF-UHFFFAOYSA-N
XLogP11.49
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms69
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.58
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine?
The IUPAC name of 15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine (CID 161253766) is 15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine.
What is the SMILES notation for 15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine?
The canonical SMILES for 15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cccc5c2B4c2cc4c(cc2O3)Oc2cc(-n3c6ccccc6c6ccccc63)cc3c2B4c2c(cccc2O5)O3)cc1.
What is the InChIKey of 15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine?
The InChIKey is OMHAOVPYONMMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35B2N3O4/c1-4-16-36(17-5-1)63(37-18-6-2-7-19-37)39-30-48-58-54(31-39)68-52-35-53-44-34-43(52)61(58)57-47(64(48)38-20-8-3-9-21-38)26-14-27-49(57)66-50-28-15-29-51-59(50)62(44)60-55(67-51)32-40(33-56(60)69-53)65-45-24-12-10-22-41(45)42-23-11-13-25-46(42)65/h1-35H.
What are the key properties of 15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine?
15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine has a molecular weight of 883.58 g/mol, XLogP of 11.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine is sourced from PubChem (CID 161253766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).