3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine

C30H22N2 — CID 164733943

IUPAC3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine
SMILESNc1cccc2c1[nH]c1ccccc1c1c(-c3ccccc3)cccc1c1ccccc21
InChIInChI=1S/C30H22N2/c31-27-18-9-17-25-23-13-5-4-12-22(23)24-16-8-15-21(20-10-2-1-3-11-20)29(24)26-14-6-7-19-28(26)32-30(25)27/h1-19,32H,31H2
InChIKeySZLCSLPXVVROLB-UHFFFAOYSA-N
MW410.52 g/mol
LogP8.00
Rot. Bonds1

About 3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine

3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine (PubChem CID 164733943) has the molecular formula C30H22N2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine.

Molecular Properties

Compound Name3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine
PubChem CID164733943
Molecular FormulaC30H22N2
Molecular Weight410.52 g/mol
Exact Mass410.18
IUPAC Name3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine
SMILESNc1cccc2c1[nH]c1ccccc1c1c(-c3ccccc3)cccc1c1ccccc21
InChIInChI=1S/C30H22N2/c31-27-18-9-17-25-23-13-5-4-12-22(23)24-16-8-15-21(20-10-2-1-3-11-20)29(24)26-14-6-7-19-28(26)32-30(25)27/h1-19,32H,31H2
InChIKeySZLCSLPXVVROLB-UHFFFAOYSA-N
XLogP8.00
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine with MolForge

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Related Compounds

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CID 22990274
ethane;4-phenyl-9H-carbazole
CID 168948755
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CID 102175677
1-[4-[4-[4-[4-(9H-carbazol-1-yl)phenyl]phenyl]phenyl]phenyl]-9H-carbazole
CID 175958773
1-bromo-4-phenyl-9H-carbazole
CID 152676128
diphenylphosphane;1-phenyl-9H-carbazole
CID 158040187
3-(9H-carbazol-1-yl)aniline
CID 67501137
7-phenyl-11H-benzo[a]carbazole
CID 166849770
1-(3,4-diphenylphenyl)-9H-carbazole
CID 141489388
22-[4-(9-phenylfluoren-9-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine
CID 177303387
1-[2-(9H-carbazol-1-yl)phenyl]-9H-carbazole
CID 66618059
2-(3-phenyl-9H-carbazol-2-yl)aniline
CID 175440739

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine?
The IUPAC name of 3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine (CID 164733943) is 3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine.
What is the SMILES notation for 3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine?
The canonical SMILES for 3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine is Nc1cccc2c1[nH]c1ccccc1c1c(-c3ccccc3)cccc1c1ccccc21.
What is the InChIKey of 3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine?
The InChIKey is SZLCSLPXVVROLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2/c31-27-18-9-17-25-23-13-5-4-12-22(23)24-16-8-15-21(20-10-2-1-3-11-20)29(24)26-14-6-7-19-28(26)32-30(25)27/h1-19,32H,31H2.
What are the key properties of 3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine?
3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine has a molecular weight of 410.52 g/mol, XLogP of 8.00, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine is sourced from PubChem (CID 164733943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).