N-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine

C45H41NS — CID 163650563

IUPACN-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)ccc2C2C=C3C(=CC21)c1ccccc1C(C)(C)C3(C)C
InChIInChI=1S/C45H41NS/c1-43(2)38-25-30(46(28-14-8-7-9-15-28)29-21-23-42-36(24-29)33-17-11-13-19-41(33)47-42)20-22-32(38)34-27-40-35(26-39(34)43)31-16-10-12-18-37(31)44(3,4)45(40,5)6/h7-27,34,39H,1-6H3
InChIKeyYVQZTQNLUDFINW-UHFFFAOYSA-N
MW627.90 g/mol
LogP12.86
Rot. Bonds3

About N-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine

N-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine (PubChem CID 163650563) has the molecular formula C45H41NS and a molecular weight of 627.90 g/mol. Its IUPAC name is N-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine
PubChem CID163650563
Molecular FormulaC45H41NS
Molecular Weight627.90 g/mol
Exact Mass627.30
IUPAC NameN-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)ccc2C2C=C3C(=CC21)c1ccccc1C(C)(C)C3(C)C
InChIInChI=1S/C45H41NS/c1-43(2)38-25-30(46(28-14-8-7-9-15-28)29-21-23-42-36(24-29)33-17-11-13-19-41(33)47-42)20-22-32(38)34-27-40-35(26-39(34)43)31-16-10-12-18-37(31)44(3,4)45(40,5)6/h7-27,34,39H,1-6H3
InChIKeyYVQZTQNLUDFINW-UHFFFAOYSA-N
XLogP12.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.90
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine with MolForge

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Related Compounds

N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine
CID 163972313
8-dibenzofuran-4-yl-6,6,12,12-tetramethyl-N,N-bis[4-(4-phenylphenyl)phenyl]-5a,10b-dihydroindeno[1,2-b]fluoren-2-amine
CID 122677109
4-N-dibenzothiophen-2-yl-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 138667358
N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine
CID 163866245
20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine
CID 163425988
N-(9,9-diphenylfluoren-2-yl)-N-phenyldibenzothiophen-2-amine
CID 118298288
N,N-bis(9,9-dimethylfluoren-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-amine
CID 146647948
N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine
CID 163620316
N-(9,9-dimethyl-5-phenylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 155153832
N,N-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 118298519
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
N-(9,9-diphenylfluoren-2-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzothiophen-2-amine
CID 121381480

Frequently Asked Questions

What is the IUPAC name of N-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine?
The IUPAC name of N-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine (CID 163650563) is N-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine.
What is the SMILES notation for N-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine?
The canonical SMILES for N-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine is CC1(C)c2cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)ccc2C2C=C3C(=CC21)c1ccccc1C(C)(C)C3(C)C.
What is the InChIKey of N-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine?
The InChIKey is YVQZTQNLUDFINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41NS/c1-43(2)38-25-30(46(28-14-8-7-9-15-28)29-21-23-42-36(24-29)33-17-11-13-19-41(33)47-42)20-22-32(38)34-27-40-35(26-39(34)43)31-16-10-12-18-37(31)44(3,4)45(40,5)6/h7-27,34,39H,1-6H3.
What are the key properties of N-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine?
N-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine has a molecular weight of 627.90 g/mol, XLogP of 12.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,4(9),5,7,12,14,16,18-octaenyl)-N-phenyldibenzothiophen-2-amine is sourced from PubChem (CID 163650563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).