N-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine

C49H31N3S — CID 145354821

IUPACN-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine
SMILESCn1c2ccccc2c2c(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4cccc5c6cccc7c8ccccc8n(c45)c76)cc3)cccc21
InChIInChI=1S/C49H31N3S/c1-50-41-18-5-3-13-39(41)47-33(14-9-20-43(47)50)30-23-25-31(26-24-30)51(32-27-28-46-40(29-32)35-12-4-7-22-45(35)53-46)44-21-10-17-38-37-16-8-15-36-34-11-2-6-19-42(34)52(48(36)37)49(38)44/h2-29H,1H3
InChIKeyQZAHGNICEDQLQJ-UHFFFAOYSA-N
MW693.88 g/mol
LogP13.99
Rot. Bonds4

About N-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine

N-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine (PubChem CID 145354821) has the molecular formula C49H31N3S and a molecular weight of 693.88 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine
PubChem CID145354821
Molecular FormulaC49H31N3S
Molecular Weight693.88 g/mol
Exact Mass693.22
IUPAC NameN-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine
SMILESCn1c2ccccc2c2c(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4cccc5c6cccc7c8ccccc8n(c45)c76)cc3)cccc21
InChIInChI=1S/C49H31N3S/c1-50-41-18-5-3-13-39(41)47-33(14-9-20-43(47)50)30-23-25-31(26-24-30)51(32-27-28-46-40(29-32)35-12-4-7-22-45(35)53-46)44-21-10-17-38-37-16-8-15-36-34-11-2-6-19-42(34)52(48(36)37)49(38)44/h2-29H,1H3
InChIKeyQZAHGNICEDQLQJ-UHFFFAOYSA-N
XLogP13.99
TPSA12.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine with MolForge

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Related Compounds

N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine
CID 153286374
N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
CID 118186960
N-dibenzothiophen-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine
CID 145355220
N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280684
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 118188127
N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 164790607
N-dibenzothiophen-2-yl-N-(4-phenylnaphthalen-1-yl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280667
7-methyl-11-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 169028017
11-methyl-7-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 169027727
N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine;N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine;N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 165000250
N-[4-(3-phenylphenyl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 172502933
N-(4-dibenzothiophen-1-ylphenyl)-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine
CID 145355148

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine?
The IUPAC name of N-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine (CID 145354821) is N-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine is Cn1c2ccccc2c2c(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4cccc5c6cccc7c8ccccc8n(c45)c76)cc3)cccc21.
What is the InChIKey of N-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine?
The InChIKey is QZAHGNICEDQLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3S/c1-50-41-18-5-3-13-39(41)47-33(14-9-20-43(47)50)30-23-25-31(26-24-30)51(32-27-28-46-40(29-32)35-12-4-7-22-45(35)53-46)44-21-10-17-38-37-16-8-15-36-34-11-2-6-19-42(34)52(48(36)37)49(38)44/h2-29H,1H3.
What are the key properties of N-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine?
N-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine has a molecular weight of 693.88 g/mol, XLogP of 13.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine is sourced from PubChem (CID 145354821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).