3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene

C48H27N5 — CID 130258446

IUPAC3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
SMILESc1ccc2c(c1)ccc1c3cc4c5ccccc5n5c6ccccc6c(c3n(-c3nnc(-n6c7ccccc7c7ccccc76)c6ccccc36)c21)c45
InChIInChI=1S/C48H27N5/c1-2-14-29-28(13-1)25-26-33-38-27-37-32-17-7-9-21-39(32)51-42-24-12-8-20-36(42)43(45(37)51)46(38)53(44(29)33)48-35-19-4-3-18-34(35)47(49-50-48)52-40-22-10-5-15-30(40)31-16-6-11-23-41(31)52/h1-27H
InChIKeyHAQQSTJIFQWVCY-UHFFFAOYSA-N
MW673.78 g/mol
LogP12.13
Rot. Bonds2

About 3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene

3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene (PubChem CID 130258446) has the molecular formula C48H27N5 and a molecular weight of 673.78 g/mol. Its IUPAC name is 3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

Compound Name3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
PubChem CID130258446
Molecular FormulaC48H27N5
Molecular Weight673.78 g/mol
Exact Mass673.23
IUPAC Name3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
SMILESc1ccc2c(c1)ccc1c3cc4c5ccccc5n5c6ccccc6c(c3n(-c3nnc(-n6c7ccccc7c7ccccc76)c6ccccc36)c21)c45
InChIInChI=1S/C48H27N5/c1-2-14-29-28(13-1)25-26-33-38-27-37-32-17-7-9-21-39(32)51-42-24-12-8-20-36(42)43(45(37)51)46(38)53(44(29)33)48-35-19-4-3-18-34(35)47(49-50-48)52-40-22-10-5-15-30(40)31-16-6-11-23-41(31)52/h1-27H
InChIKeyHAQQSTJIFQWVCY-UHFFFAOYSA-N
XLogP12.13
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.78
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene with MolForge

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Related Compounds

3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxaline-2-carbonitrile
CID 130266332
3-[2-(4-phenylphenyl)quinazolin-4-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130258381
3-(4-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130258359
2-carbazol-9-yl-4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130259884
3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130259868
3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 157291705
3-(4-carbazol-9-ylphthalazin-1-yl)-15-[6-[4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)phthalazin-1-yl]-9-phenylcarbazol-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13(18),14,16,20(29),21,23,25,27-tetradecaene
CID 130266635
3-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130258443
4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258230
3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130259115
13-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 130259796
3-[2-(9-phenylcarbazol-3-yl)quinolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130258445

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?
The IUPAC name of 3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene (CID 130258446) is 3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene.
What is the SMILES notation for 3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?
The canonical SMILES for 3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene is c1ccc2c(c1)ccc1c3cc4c5ccccc5n5c6ccccc6c(c3n(-c3nnc(-n6c7ccccc7c7ccccc76)c6ccccc36)c21)c45.
What is the InChIKey of 3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?
The InChIKey is HAQQSTJIFQWVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N5/c1-2-14-29-28(13-1)25-26-33-38-27-37-32-17-7-9-21-39(32)51-42-24-12-8-20-36(42)43(45(37)51)46(38)53(44(29)33)48-35-19-4-3-18-34(35)47(49-50-48)52-40-22-10-5-15-30(40)31-16-6-11-23-41(31)52/h1-27H.
What are the key properties of 3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?
3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene has a molecular weight of 673.78 g/mol, XLogP of 12.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 130258446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).