18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine

C60H44N2S — CID 154471698

IUPAC18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine
SMILESC1=CCCC(N(c2ccc3c(c2)sc2c4c(c5c(c23)=CCCC=5)CC(N(c2ccccc2)c2ccc3ccc5ccccc5c3c2)C=C4)c2ccc3ccc4ccccc4c3c2)=C1
InChIInChI=1S/C60H44N2S/c1-3-15-43(16-4-1)61(45-29-27-41-25-23-39-13-7-9-19-49(39)55(41)35-45)47-31-33-53-57(37-47)51-21-11-12-22-52(51)59-54-34-32-48(38-58(54)63-60(53)59)62(44-17-5-2-6-18-44)46-30-28-42-26-24-40-14-8-10-20-50(40)56(42)36-46/h1-5,7-10,13-17,19-36,38,47H,6,11-12,18,37H2
InChIKeyWERLHXJUPWJTFX-UHFFFAOYSA-N
MW825.09 g/mol
LogP15.17
Rot. Bonds6

About 18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine

18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine (PubChem CID 154471698) has the molecular formula C60H44N2S and a molecular weight of 825.09 g/mol. Its IUPAC name is 18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine.

Molecular Properties

Compound Name18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine
PubChem CID154471698
Molecular FormulaC60H44N2S
Molecular Weight825.09 g/mol
Exact Mass824.32
IUPAC Name18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine
SMILESC1=CCCC(N(c2ccc3c(c2)sc2c4c(c5c(c23)=CCCC=5)CC(N(c2ccccc2)c2ccc3ccc5ccccc5c3c2)C=C4)c2ccc3ccc4ccccc4c3c2)=C1
InChIInChI=1S/C60H44N2S/c1-3-15-43(16-4-1)61(45-29-27-41-25-23-39-13-7-9-19-49(39)55(41)35-45)47-31-33-53-57(37-47)51-21-11-12-22-52(51)59-54-34-32-48(38-58(54)63-60(53)59)62(44-17-5-2-6-18-44)46-30-28-42-26-24-40-14-8-10-20-50(40)56(42)36-46/h1-5,7-10,13-17,19-36,38,47H,6,11-12,18,37H2
InChIKeyWERLHXJUPWJTFX-UHFFFAOYSA-N
XLogP15.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.09
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine 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

2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine
CID 70902486
N-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane
CID 145358126
20-N-cyclohexa-1,3-dien-1-yl-10-N-cyclohexa-2,4-dien-1-yl-10-N,20-N-diphenyl-6,24-bis(9-phenyl-7,8-dihydrocarbazol-3-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene-10,20-diamine
CID 163545071
N-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline
CID 170226556
3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine
CID 170177812
N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine
CID 142614622
2-N-naphtho[1,2-b][1]benzothiol-6-yl-2-N,6-N-diphenyl-6-N-(4-phenylphenyl)-1,2,6,7-tetrahydrodibenzothiophene-2,6-diamine
CID 154955141
2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
CID 135189546
6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine
CID 70923164
1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine
CID 89097008
N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-(1,2,7,8-tetrahydronaphthalen-2-yl)naphthalen-2-amine
CID 89139426
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-(10-phenylanthracen-9-yl)aniline
CID 143438550

Frequently Asked Questions

What is the IUPAC name of 18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine?
The IUPAC name of 18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine (CID 154471698) is 18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine.
What is the SMILES notation for 18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine?
The canonical SMILES for 18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine is C1=CCCC(N(c2ccc3c(c2)sc2c4c(c5c(c23)=CCCC=5)CC(N(c2ccccc2)c2ccc3ccc5ccccc5c3c2)C=C4)c2ccc3ccc4ccccc4c3c2)=C1.
What is the InChIKey of 18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine?
The InChIKey is WERLHXJUPWJTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2S/c1-3-15-43(16-4-1)61(45-29-27-41-25-23-39-13-7-9-19-49(39)55(41)35-45)47-31-33-53-57(37-47)51-21-11-12-22-52(51)59-54-34-32-48(38-58(54)63-60(53)59)62(44-17-5-2-6-18-44)46-30-28-42-26-24-40-14-8-10-20-50(40)56(42)36-46/h1-5,7-10,13-17,19-36,38,47H,6,11-12,18,37H2.
What are the key properties of 18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine?
18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine has a molecular weight of 825.09 g/mol, XLogP of 15.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine is sourced from PubChem (CID 154471698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).