9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine

C58H42N4S2 — CID 118135782

IUPAC9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
SMILESCCn1c2cc3c4sc(N(c5ccccc5)c5cc6ccccc6c6ccccc56)cc4n(CC)c3cc2c2sc(N(c3ccccc3)c3cc4ccccc4c4ccccc34)cc21
InChIInChI=1S/C58H42N4S2/c1-3-59-49-33-48-50(34-47(49)57-53(59)35-55(63-57)61(39-21-7-5-8-22-39)51-31-37-19-11-13-25-41(37)43-27-15-17-29-45(43)51)60(4-2)54-36-56(64-58(48)54)62(40-23-9-6-10-24-40)52-32-38-20-12-14-26-42(38)44-28-16-18-30-46(44)52/h5-36H,3-4H2,1-2H3
InChIKeyQTLDSXJMYGOYQE-UHFFFAOYSA-N
MW859.14 g/mol
LogP17.62
Rot. Bonds8

About 9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine

9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine (PubChem CID 118135782) has the molecular formula C58H42N4S2 and a molecular weight of 859.14 g/mol. Its IUPAC name is 9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine.

Molecular Properties

Compound Name9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
PubChem CID118135782
Molecular FormulaC58H42N4S2
Molecular Weight859.14 g/mol
Exact Mass858.29
IUPAC Name9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
SMILESCCn1c2cc3c4sc(N(c5ccccc5)c5cc6ccccc6c6ccccc56)cc4n(CC)c3cc2c2sc(N(c3ccccc3)c3cc4ccccc4c4ccccc34)cc21
InChIInChI=1S/C58H42N4S2/c1-3-59-49-33-48-50(34-47(49)57-53(59)35-55(63-57)61(39-21-7-5-8-22-39)51-31-37-19-11-13-25-41(37)43-27-15-17-29-45(43)51)60(4-2)54-36-56(64-58(48)54)62(40-23-9-6-10-24-40)52-32-38-20-12-14-26-42(38)44-28-16-18-30-46(44)52/h5-36H,3-4H2,1-2H3
InChIKeyQTLDSXJMYGOYQE-UHFFFAOYSA-N
XLogP17.62
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.14
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine with MolForge

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Related Compounds

15-N-phenanthren-9-yl-6-N,6-N,9,18-tetraphenyl-15-N-pyridin-4-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
CID 118135758
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
9-N,10-N-di(phenanthren-9-yl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 20665524
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
CID 118135743
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
N-ethyl-N-phenylphenanthren-9-amine
CID 126656555
23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine
CID 89417765
9-ethyl-3-N,6-N-dinaphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine
CID 53433854
9,18-bis(3,5-dimethylphenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
CID 118135762
N-methyl-N-phenylphenanthren-9-amine
CID 22944746
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694

Frequently Asked Questions

What is the IUPAC name of 9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The IUPAC name of 9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine (CID 118135782) is 9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine.
What is the SMILES notation for 9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The canonical SMILES for 9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine is CCn1c2cc3c4sc(N(c5ccccc5)c5cc6ccccc6c6ccccc56)cc4n(CC)c3cc2c2sc(N(c3ccccc3)c3cc4ccccc4c4ccccc34)cc21.
What is the InChIKey of 9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The InChIKey is QTLDSXJMYGOYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4S2/c1-3-59-49-33-48-50(34-47(49)57-53(59)35-55(63-57)61(39-21-7-5-8-22-39)51-31-37-19-11-13-25-41(37)43-27-15-17-29-45(43)51)60(4-2)54-36-56(64-58(48)54)62(40-23-9-6-10-24-40)52-32-38-20-12-14-26-42(38)44-28-16-18-30-46(44)52/h5-36H,3-4H2,1-2H3.
What are the key properties of 9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine has a molecular weight of 859.14 g/mol, XLogP of 17.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-diethyl-6-N,15-N-di(phenanthren-9-yl)-6-N,15-N-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine is sourced from PubChem (CID 118135782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).