N-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine

C54H32N2OS — CID 146494431

IUPACN-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine
SMILESc1ccc(-n2c3ccccc3c3cc(N(c4ccc5oc6cc7c8ccccc8c8ccccc8c7cc6c5c4)c4ccc5sc6ccccc6c5c4)ccc32)cc1
InChIInChI=1S/C54H32N2OS/c1-2-12-33(13-3-1)56-49-20-10-8-18-41(49)45-28-34(22-25-50(45)56)55(36-24-27-54-48(30-36)42-19-9-11-21-53(42)58-54)35-23-26-51-46(29-35)47-31-43-39-16-6-4-14-37(39)38-15-5-7-17-40(38)44(43)32-52(47)57-51/h1-32H
InChIKeyUHDBJSRLVMIYEL-UHFFFAOYSA-N
MW756.93 g/mol
LogP15.98
Rot. Bonds4

About N-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine

N-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine (PubChem CID 146494431) has the molecular formula C54H32N2OS and a molecular weight of 756.93 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine
PubChem CID146494431
Molecular FormulaC54H32N2OS
Molecular Weight756.93 g/mol
Exact Mass756.22
IUPAC NameN-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine
SMILESc1ccc(-n2c3ccccc3c3cc(N(c4ccc5oc6cc7c8ccccc8c8ccccc8c7cc6c5c4)c4ccc5sc6ccccc6c5c4)ccc32)cc1
InChIInChI=1S/C54H32N2OS/c1-2-12-33(13-3-1)56-49-20-10-8-18-41(49)45-28-34(22-25-50(45)56)55(36-24-27-54-48(30-36)42-19-9-11-21-53(42)58-54)35-23-26-51-46(29-35)47-31-43-39-16-6-4-14-37(39)38-15-5-7-17-40(38)44(43)32-52(47)57-51/h1-32H
InChIKeyUHDBJSRLVMIYEL-UHFFFAOYSA-N
XLogP15.98
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.93
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine with MolForge

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Related Compounds

N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-2-yl-9-phenylcarbazol-3-amine
CID 170041506
N-phenyl-N-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]dibenzofuran-3-amine
CID 129180955
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine
CID 158224330
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-4-yl-9-phenylcarbazol-3-amine
CID 170042216
7-phenyl-2-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223424
N-[3-[3-(9-dibenzofuran-2-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 118462722
N-[4-[6-[4-(N-dibenzofuran-2-ylanilino)phenyl]-9-dibenzothiophen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzofuran-2-amine
CID 149148527
N-[4-[19-[4-(N-dibenzothiophen-2-ylanilino)phenyl]-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaen-7-yl]phenyl]-N-phenyldibenzothiophen-2-amine;6-N,20-N-di(dibenzofuran-4-yl)-6-N,20-N-diphenyl-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-3-yl)-6-N,20-N-diphenyl-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-6,20-diamine;N-[4-(10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-yl)phenyl]-N,9-diphenylcarbazol-3-amine
CID 163670822
N-dibenzothiophen-2-yl-N-(4-propan-2-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine
CID 146494515
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 159292400
N-dibenzofuran-3-yl-N-naphtho[2,1-b][1]benzothiol-4-yl-9-phenylcarbazol-3-amine
CID 170042143
3-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-9-phenylcarbazole
CID 122451698

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine?
The IUPAC name of N-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine (CID 146494431) is N-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine is c1ccc(-n2c3ccccc3c3cc(N(c4ccc5oc6cc7c8ccccc8c8ccccc8c7cc6c5c4)c4ccc5sc6ccccc6c5c4)ccc32)cc1.
What is the InChIKey of N-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine?
The InChIKey is UHDBJSRLVMIYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2OS/c1-2-12-33(13-3-1)56-49-20-10-8-18-41(49)45-28-34(22-25-50(45)56)55(36-24-27-54-48(30-36)42-19-9-11-21-53(42)58-54)35-23-26-51-46(29-35)47-31-43-39-16-6-4-14-37(39)38-15-5-7-17-40(38)44(43)32-52(47)57-51/h1-32H.
What are the key properties of N-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine?
N-dibenzothiophen-2-yl-N-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine has a molecular weight of 756.93 g/mol, XLogP of 15.98, 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-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-9-phenylcarbazol-3-amine is sourced from PubChem (CID 146494431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).