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

C45H31NOS — CID 146494515

IUPACN-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
SMILESCC(C)c1ccc(N(c2ccc3oc4cc5c6ccccc6c6ccccc6c5cc4c3c2)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C45H31NOS/c1-27(2)28-15-17-29(18-16-28)46(31-20-22-45-41(24-31)36-13-7-8-14-44(36)48-45)30-19-21-42-39(23-30)40-25-37-34-11-5-3-9-32(34)33-10-4-6-12-35(33)38(37)26-43(40)47-42/h3-27H,1-2H3
InChIKeyKBEKKDBNZGNTNL-UHFFFAOYSA-N
MW633.82 g/mol
LogP14.01
Rot. Bonds4

About 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

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 (PubChem CID 146494515) has the molecular formula C45H31NOS and a molecular weight of 633.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID146494515
Molecular FormulaC45H31NOS
Molecular Weight633.82 g/mol
Exact Mass633.21
IUPAC NameN-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
SMILESCC(C)c1ccc(N(c2ccc3oc4cc5c6ccccc6c6ccccc6c5cc4c3c2)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C45H31NOS/c1-27(2)28-15-17-29(18-16-28)46(31-20-22-45-41(24-31)36-13-7-8-14-44(36)48-45)30-19-21-42-39(23-30)40-25-37-34-11-5-3-9-32(34)33-10-4-6-12-35(33)38(37)26-43(40)47-42/h3-27H,1-2H3
InChIKeyKBEKKDBNZGNTNL-UHFFFAOYSA-N
XLogP14.01
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-(23-thiahexacyclo[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)-N-triphenylen-2-yldibenzofuran-2-amine
CID 146494426
3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 134198268
6-N,12-N-di(dibenzofuran-2-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 88598763
6-N,12-N-bis(8-methyldibenzofuran-2-yl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(8-methyldibenzothiophen-2-yl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 161152265
7-N-dibenzofuran-2-yl-19-N-dibenzothiophen-2-yl-7-N,19-N-diphenyl-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine
CID 146694397
8-N,22-N-di(dibenzofuran-2-yl)-8-N,22-N-diphenyl-11,15,19-trithiaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene-8,22-diamine
CID 170235194
4-dibenzofuran-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline;4-dibenzothiophen-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline
CID 157275659
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129119904
23-N,23-N-di(dibenzofuran-2-yl)-8-N,8-N-bis(4-propan-2-ylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155360374
N-[4-[4-(N-dibenzothiophen-2-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 161374051
5-N-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine
CID 146494364

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(N(c2ccc3oc4cc5c6ccccc6c6ccccc6c5cc4c3c2)c2ccc3sc4ccccc4c3c2)cc1.
What is the InChIKey of 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?
The InChIKey is KBEKKDBNZGNTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NOS/c1-27(2)28-15-17-29(18-16-28)46(31-20-22-45-41(24-31)36-13-7-8-14-44(36)48-45)30-19-21-42-39(23-30)40-25-37-34-11-5-3-9-32(34)33-10-4-6-12-35(33)38(37)26-43(40)47-42/h3-27H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 633.82 g/mol, XLogP of 14.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146494515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).