3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one

C43H26N2O2 — CID 118248423

IUPAC3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one
SMILESO=c1oc2ccccc2c2c1ccc1c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3n(-c3ccccc3)c12
InChIInChI=1S/C43H26N2O2/c46-43-36-24-23-34-33-22-20-28(27-19-21-32-31-15-7-9-17-37(31)44(38(32)25-27)29-11-3-1-4-12-29)26-39(33)45(30-13-5-2-6-14-30)42(34)41(36)35-16-8-10-18-40(35)47-43/h1-26H
InChIKeyGEASQRYVUARMNL-UHFFFAOYSA-N
MW602.69 g/mol
LogP10.81
Rot. Bonds3

About 3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one

3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one (PubChem CID 118248423) has the molecular formula C43H26N2O2 and a molecular weight of 602.69 g/mol. Its IUPAC name is 3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one.

Molecular Properties

Compound Name3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one
PubChem CID118248423
Molecular FormulaC43H26N2O2
Molecular Weight602.69 g/mol
Exact Mass602.20
IUPAC Name3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one
SMILESO=c1oc2ccccc2c2c1ccc1c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3n(-c3ccccc3)c12
InChIInChI=1S/C43H26N2O2/c46-43-36-24-23-34-33-22-20-28(27-19-21-32-31-15-7-9-17-37(31)44(38(32)25-27)29-11-3-1-4-12-29)26-39(33)45(30-13-5-2-6-14-30)42(34)41(36)35-16-8-10-18-40(35)47-43/h1-26H
InChIKeyGEASQRYVUARMNL-UHFFFAOYSA-N
XLogP10.81
TPSA40.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(3-phenylphenyl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one
CID 118248424
8-(4-carbazol-9-ylphenyl)benzo[c]chromen-6-one;8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzo[c]chromen-6-one
CID 158033258
8-dibenzofuran-2-yl-3-(9-phenylcarbazol-2-yl)benzo[c]chromen-6-one
CID 121242474
10-phenyl-7-(9-phenylcarbazol-2-yl)-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaen-15-one
CID 118248537
8-(11-phenylindolo[2,3-a]carbazol-12-yl)benzo[c]chromen-6-one
CID 121242427
10-hydroxy-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-6-one
CID 121242368
6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzofuro[2,3-b]indole
CID 165168964
23-(4-phenylphenyl)-14-oxa-23-azaheptacyclo[19.11.0.02,7.08,13.015,20.022,30.024,29]dotriaconta-1(21),2,4,6,8,10,12,15,17,19,22(30),24,26,28,31-pentadecaene
CID 118614797
2-[9-[4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 170386572
11-(4-naphthalen-2-ylphenyl)-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 118546092
9-phenyl-2-[1-(9-phenylcarbazol-2-yl)dibenzofuran-3-yl]carbazole
CID 147550718
2-(9-phenylcarbazol-2-yl)-9-[3-(4-phenylphenyl)dibenzofuran-1-yl]carbazole
CID 167201074

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one?
The IUPAC name of 3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one (CID 118248423) is 3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one.
What is the SMILES notation for 3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one?
The canonical SMILES for 3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one is O=c1oc2ccccc2c2c1ccc1c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3n(-c3ccccc3)c12.
What is the InChIKey of 3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one?
The InChIKey is GEASQRYVUARMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2O2/c46-43-36-24-23-34-33-22-20-28(27-19-21-32-31-15-7-9-17-37(31)44(38(32)25-27)29-11-3-1-4-12-29)26-39(33)45(30-13-5-2-6-14-30)42(34)41(36)35-16-8-10-18-40(35)47-43/h1-26H.
What are the key properties of 3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one?
3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one has a molecular weight of 602.69 g/mol, XLogP of 10.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaen-14-one is sourced from PubChem (CID 118248423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).