11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one

C54H31N3O2 — CID 134428472

IUPAC11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one
SMILESO=c1c2ccccc2oc2cc3c(cc12)-c1ccc(-n2c4ccccc4c4ccccc42)cc1-c1cc(-n2c4ccccc4c4ccccc42)ccc1-c1cccnc1-3
InChIInChI=1S/C54H31N3O2/c58-54-41-16-5-10-22-51(41)59-52-31-45-44(30-46(52)54)35-26-24-33(57-49-20-8-3-14-38(49)39-15-4-9-21-50(39)57)29-43(35)42-28-32(23-25-34(42)40-17-11-27-55-53(40)45)56-47-18-6-1-12-36(47)37-13-2-7-19-48(37)56/h1-31H/b40-34-,43-42-,44-35-,53-45+
InChIKeyWQQLTSRUWZPGEF-PMKZRZCSSA-N
MW753.86 g/mol
LogP13.52
Rot. Bonds2

About 11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one

11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one (PubChem CID 134428472) has the molecular formula C54H31N3O2 and a molecular weight of 753.86 g/mol. Its IUPAC name is 11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one.

Molecular Properties

Compound Name11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one
PubChem CID134428472
Molecular FormulaC54H31N3O2
Molecular Weight753.86 g/mol
Exact Mass753.24
IUPAC Name11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one
SMILESO=c1c2ccccc2oc2cc3c(cc12)-c1ccc(-n2c4ccccc4c4ccccc42)cc1-c1cc(-n2c4ccccc4c4ccccc42)ccc1-c1cccnc1-3
InChIInChI=1S/C54H31N3O2/c58-54-41-16-5-10-22-51(41)59-52-31-45-44(30-46(52)54)35-26-24-33(57-49-20-8-3-14-38(49)39-15-4-9-21-50(39)57)29-43(35)42-28-32(23-25-34(42)40-17-11-27-55-53(40)45)56-47-18-6-1-12-36(47)37-13-2-7-19-48(37)56/h1-31H/b40-34-,43-42-,44-35-,53-45+
InChIKeyWQQLTSRUWZPGEF-PMKZRZCSSA-N
XLogP13.52
TPSA52.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.86
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one with MolForge

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Related Compounds

10-pyrido[2,3-b]indol-9-yl-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene
CID 140920315
11,16-di(carbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27)-dodecaene
CID 134428203
6-carbazol-9-yl-23-oxaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8,10,12,14,16,18,21,24,26,28,31-pentadecaen-30-one
CID 134428388
11-[6-(7-carbazol-9-yltetraphenylen-2-yl)-2-pyridinyl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaene
CID 140920345
3-(7-carbazol-9-yltetraphenylen-2-yl)-3,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7(12),8,10,13,15,17,19,21-undecaene
CID 140932114
10-carbazol-9-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27-tetradecaene
CID 134428704
10-carbazol-9-yl-7,12-dihydronaphtho[2,3-b]xanthen-14-one
CID 164850216
7-(1,8-dimethylcarbazol-9-yl)-14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,21-dione
CID 164758629
11-carbazol-9-yl-23-azahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27-tetradecaene
CID 137294852
8-[2-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-b]pyridine
CID 122692983
9-carbazol-9-yl-7,7,12,12-tetramethylnaphtho[2,3-b]xanthen-14-one
CID 164850101
1-[3-(3-carbazol-9-ylcarbazol-9-yl)tetraphenylen-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 168811265

Frequently Asked Questions

What is the IUPAC name of 11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one?
The IUPAC name of 11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one (CID 134428472) is 11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one.
What is the SMILES notation for 11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one?
The canonical SMILES for 11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one is O=c1c2ccccc2oc2cc3c(cc12)-c1ccc(-n2c4ccccc4c4ccccc42)cc1-c1cc(-n2c4ccccc4c4ccccc42)ccc1-c1cccnc1-3.
What is the InChIKey of 11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one?
The InChIKey is WQQLTSRUWZPGEF-PMKZRZCSSA-N. The full InChI is InChI=1S/C54H31N3O2/c58-54-41-16-5-10-22-51(41)59-52-31-45-44(30-46(52)54)35-26-24-33(57-49-20-8-3-14-38(49)39-15-4-9-21-50(39)57)29-43(35)42-28-32(23-25-34(42)40-17-11-27-55-53(40)45)56-47-18-6-1-12-36(47)37-13-2-7-19-48(37)56/h1-31H/b40-34-,43-42-,44-35-,53-45+.
What are the key properties of 11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one?
11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one has a molecular weight of 753.86 g/mol, XLogP of 13.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,16-di(carbazol-9-yl)-30-oxa-3-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,24,26,28,31-pentadecaen-23-one is sourced from PubChem (CID 134428472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).