N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine

C45H31N3S — CID 130342461

IUPACN-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine
SMILESCC1C=Cc2c(n(-c3ccccc3)c3ccc(N(c4ccccc4)c4cc5ccc6c7sc8ccccc8c7cc7[nH]c(c4)c5c76)cc23)C1
InChIInChI=1S/C45H31N3S/c1-27-16-19-33-36-24-31(18-21-40(36)48(41(33)22-27)30-12-6-3-7-13-30)47(29-10-4-2-5-11-29)32-23-28-17-20-35-44-39(46-38(25-32)43(28)44)26-37-34-14-8-9-15-42(34)49-45(35)37/h2-21,23-27,46H,22H2,1H3
InChIKeyQXDHHNJUIKNYIF-UHFFFAOYSA-N
MW645.83 g/mol
LogP12.90
Rot. Bonds4

About N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine

N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine (PubChem CID 130342461) has the molecular formula C45H31N3S and a molecular weight of 645.83 g/mol. Its IUPAC name is N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine.

Molecular Properties

Compound NameN-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine
PubChem CID130342461
Molecular FormulaC45H31N3S
Molecular Weight645.83 g/mol
Exact Mass645.22
IUPAC NameN-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine
SMILESCC1C=Cc2c(n(-c3ccccc3)c3ccc(N(c4ccccc4)c4cc5ccc6c7sc8ccccc8c7cc7[nH]c(c4)c5c76)cc23)C1
InChIInChI=1S/C45H31N3S/c1-27-16-19-33-36-24-31(18-21-40(36)48(41(33)22-27)30-12-6-3-7-13-30)47(29-10-4-2-5-11-29)32-23-28-17-20-35-44-39(46-38(25-32)43(28)44)26-37-34-14-8-9-15-42(34)49-45(35)37/h2-21,23-27,46H,22H2,1H3
InChIKeyQXDHHNJUIKNYIF-UHFFFAOYSA-N
XLogP12.90
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 512.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine with MolForge

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Related Compounds

N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N,9-diphenylcarbazol-3-amine
CID 163884371
N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine
CID 130381952
1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine
CID 126718283
3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine
CID 163835888
10-N-dibenzothiophen-3-yl-3-N,3-N,10-N,15-tetraphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
CID 90125614
5-[7-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 146588754
N,5-diphenyl-N-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-c]carbazol-2-amine
CID 89448189
1-N-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
CID 122634118
5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 118011351
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
CID 129222113
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 167277542
1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-dinaphthalen-2-yl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 88873441

Frequently Asked Questions

What is the IUPAC name of N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine?
The IUPAC name of N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine (CID 130342461) is N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine.
What is the SMILES notation for N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine?
The canonical SMILES for N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine is CC1C=Cc2c(n(-c3ccccc3)c3ccc(N(c4ccccc4)c4cc5ccc6c7sc8ccccc8c7cc7[nH]c(c4)c5c76)cc23)C1.
What is the InChIKey of N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine?
The InChIKey is QXDHHNJUIKNYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3S/c1-27-16-19-33-36-24-31(18-21-40(36)48(41(33)22-27)30-12-6-3-7-13-30)47(29-10-4-2-5-11-29)32-23-28-17-20-35-44-39(46-38(25-32)43(28)44)26-37-34-14-8-9-15-42(34)49-45(35)37/h2-21,23-27,46H,22H2,1H3.
What are the key properties of N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine?
N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine has a molecular weight of 645.83 g/mol, XLogP of 12.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N-phenyl-10-thia-22-azahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-1(21),2,4,6,8,11,13,15,17,19-decaen-17-amine is sourced from PubChem (CID 130342461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).