16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene

C36H21N3O — CID 134604505

IUPAC16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4ccc5nc6c7c(nccc7c5c4)-c4ccccc4O6)cc32)cc1
InChIInChI=1S/C36H21N3O/c1-2-8-24(9-3-1)39-31-12-6-4-10-25(31)26-16-14-23(21-32(26)39)22-15-17-30-29(20-22)27-18-19-37-35-28-11-5-7-13-33(28)40-36(38-30)34(27)35/h1-21H
InChIKeyKVLIOZHHAZSJJX-UHFFFAOYSA-N
MW511.58 g/mol
LogP9.32
Rot. Bonds2

About 16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene

16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene (PubChem CID 134604505) has the molecular formula C36H21N3O and a molecular weight of 511.58 g/mol. Its IUPAC name is 16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
PubChem CID134604505
Molecular FormulaC36H21N3O
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC Name16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4ccc5nc6c7c(nccc7c5c4)-c4ccccc4O6)cc32)cc1
InChIInChI=1S/C36H21N3O/c1-2-8-24(9-3-1)39-31-12-6-4-10-25(31)26-16-14-23(21-32(26)39)22-15-17-30-29(20-22)27-18-19-37-35-28-11-5-7-13-33(28)40-36(38-30)34(27)35/h1-21H
InChIKeyKVLIOZHHAZSJJX-UHFFFAOYSA-N
XLogP9.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

16-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 142370237
7-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 130326265
11-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-8-oxa-10,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 146413617
16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 134604657
3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-2,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene
CID 130326127
15-[2-(9-phenylcarbazol-3-yl)benzo[b]carbazol-5-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297932
4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 130325890
14-methylidene-10-phenyl-6-(9-phenylcarbazol-2-yl)-15-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4(9),5,7,11,16,18,20-nonaene
CID 134233700
5-phenyl-9-(9-phenylcarbazol-2-yl)pyrido[3,2-b]indole
CID 118587992
4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3,11-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
CID 145167603
7-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-7-yl)-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 130326269
4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
CID 130326171

Frequently Asked Questions

What is the IUPAC name of 16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The IUPAC name of 16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene (CID 134604505) is 16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene is c1ccc(-n2c3ccccc3c3ccc(-c4ccc5nc6c7c(nccc7c5c4)-c4ccccc4O6)cc32)cc1.
What is the InChIKey of 16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The InChIKey is KVLIOZHHAZSJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3O/c1-2-8-24(9-3-1)39-31-12-6-4-10-25(31)26-16-14-23(21-32(26)39)22-15-17-30-29(20-22)27-18-19-37-35-28-11-5-7-13-33(28)40-36(38-30)34(27)35/h1-21H.
What are the key properties of 16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene has a molecular weight of 511.58 g/mol, XLogP of 9.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(9-phenylcarbazol-2-yl)-2-oxa-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 134604505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).