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

C49H34N2 — CID 177303387

IUPAC22-[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
SMILESNc1cccc2c1[nH]c1c(-c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cccc1c1ccccc1c1ccccc21
InChIInChI=1S/C49H34N2/c50-46-27-13-24-43-39-19-7-5-17-37(39)36-16-4-6-18-38(36)42-23-12-22-35(47(42)51-48(43)46)32-28-30-34(31-29-32)49(33-14-2-1-3-15-33)44-25-10-8-20-40(44)41-21-9-11-26-45(41)49/h1-31,51H,50H2
InChIKeyWEAXPHXYELFIMY-UHFFFAOYSA-N
MW650.83 g/mol
LogP12.36
Rot. Bonds3

About 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

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 (PubChem CID 177303387) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-[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
PubChem CID177303387
Molecular FormulaC49H34N2
Molecular Weight650.83 g/mol
Exact Mass650.27
IUPAC Name22-[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
SMILESNc1cccc2c1[nH]c1c(-c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cccc1c1ccccc1c1ccccc21
InChIInChI=1S/C49H34N2/c50-46-27-13-24-43-39-19-7-5-17-37(39)36-16-4-6-18-38(36)42-23-12-22-35(47(42)51-48(43)46)32-28-30-34(31-29-32)49(33-14-2-1-3-15-33)44-25-10-8-20-40(44)41-21-9-11-26-45(41)49/h1-31,51H,50H2
InChIKeyWEAXPHXYELFIMY-UHFFFAOYSA-N
XLogP12.36
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 512.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 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

1-[3-(9-phenylfluoren-9-yl)phenyl]-9H-carbazole
CID 154322481
9-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]phenanthrene
CID 123590616
2-[4-[9-(4-triphenylen-2-ylphenyl)fluoren-9-yl]phenyl]triphenylene
CID 123796850
2-[3-(9-phenylfluoren-9-yl)phenyl]triphenylene
CID 123153262
N-[4-(9-phenylfluoren-9-yl)phenyl]-10-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 155305163
9,9-diphenylfluorene;methane
CID 145331804
9,9-diphenylfluorene;methane
CID 145140147
23,23-diphenyl-3-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545864
17-[4-(9,9-diphenylfluoren-2-yl)phenyl]-17-phenyl-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
CID 146578707
4-phenyl-N-[4-[6-[4-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-4-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 164724700
9,9-diphenyl-2-[3-(3-phenylphenyl)phenyl]fluorene
CID 154591168
2-phenyl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 139521231

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1cccc2c1[nH]c1c(-c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cccc1c1ccccc1c1ccccc21.
What is the InChIKey of 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?
The InChIKey is WEAXPHXYELFIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c50-46-27-13-24-43-39-19-7-5-17-37(39)36-16-4-6-18-38(36)42-23-12-22-35(47(42)51-48(43)46)32-28-30-34(31-29-32)49(33-14-2-1-3-15-33)44-25-10-8-20-40(44)41-21-9-11-26-45(41)49/h1-31,51H,50H2.
What are the key properties of 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?
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 has a molecular weight of 650.83 g/mol, XLogP of 12.36, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177303387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).