3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

C38H23N3 — CID 157221527

IUPAC3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
SMILESc1ccc2c(c1)Cc1c-2c2ccccc2c2c3ccccc3n(-c3ncc4c(n3)Cc3cccc5cccc-4c35)c12
InChIInChI=1S/C38H23N3/c1-2-13-25-23(9-1)19-30-35(25)26-14-3-4-15-27(26)36-29-16-5-6-18-33(29)41(37(30)36)38-39-21-31-28-17-8-11-22-10-7-12-24(34(22)28)20-32(31)40-38/h1-18,21H,19-20H2
InChIKeyTWRHZXWYJOHVKQ-UHFFFAOYSA-N
MW521.62 g/mol
LogP9.02
Rot. Bonds1

About 3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 157221527) has the molecular formula C38H23N3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
PubChem CID157221527
Molecular FormulaC38H23N3
Molecular Weight521.62 g/mol
Exact Mass521.19
IUPAC Name3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
SMILESc1ccc2c(c1)Cc1c-2c2ccccc2c2c3ccccc3n(-c3ncc4c(n3)Cc3cccc5cccc-4c35)c12
InChIInChI=1S/C38H23N3/c1-2-13-25-23(9-1)19-30-35(25)26-14-3-4-15-27(26)36-29-16-5-6-18-33(29)41(37(30)36)38-39-21-31-28-17-8-11-22-10-7-12-24(34(22)28)20-32(31)40-38/h1-18,21H,19-20H2
InChIKeyTWRHZXWYJOHVKQ-UHFFFAOYSA-N
XLogP9.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-carbazol-9-yl-7H-phenaleno[2,1-d]pyrimidine
CID 158061606
3-(7H-benzo[f]perimidin-5-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 160879482
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 131999007
5-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 142370368
22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510233
18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 144725899
9-(9-thiaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3(8),4,6,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-7-yl)carbazole
CID 159106229
octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene
CID 86174446
9,14-bis(9H-fluoren-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 130432276
pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde
CID 177323935
2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-9H-indeno[2,1-d]pyrimidine;4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-9H-indeno[2,1-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-5H-indeno[1,2-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-9H-indeno[2,1-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-5H-indeno[1,2-d]pyrimidine
CID 162133182
2-(9-phenylcarbazol-4-yl)-5H-indeno[1,2-d]pyrimidine
CID 175232467

Frequently Asked Questions

What is the IUPAC name of 3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The IUPAC name of 3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 157221527) is 3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The canonical SMILES for 3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is c1ccc2c(c1)Cc1c-2c2ccccc2c2c3ccccc3n(-c3ncc4c(n3)Cc3cccc5cccc-4c35)c12.
What is the InChIKey of 3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The InChIKey is TWRHZXWYJOHVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3/c1-2-13-25-23(9-1)19-30-35(25)26-14-3-4-15-27(26)36-29-16-5-6-18-33(29)41(37(30)36)38-39-21-31-28-17-8-11-22-10-7-12-24(34(22)28)20-32(31)40-38/h1-18,21H,19-20H2.
What are the key properties of 3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene has a molecular weight of 521.62 g/mol, XLogP of 9.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7H-phenaleno[2,1-d]pyrimidin-9-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 157221527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).