N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine

C41H29NS — CID 90263739

IUPACN-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc4sc5c6ccccc6ccc5c4c4ccccc34)cc21
InChIInChI=1S/C41H29NS/c1-41(2)35-19-11-10-16-30(35)31-23-21-28(24-36(31)41)42(27-13-4-3-5-14-27)37-25-38-39(33-18-9-8-17-32(33)37)34-22-20-26-12-6-7-15-29(26)40(34)43-38/h3-25H,1-2H3
InChIKeyBGEPIJDUCTYYOR-UHFFFAOYSA-N
MW567.76 g/mol
LogP12.14
Rot. Bonds3

About N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine

N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine (PubChem CID 90263739) has the molecular formula C41H29NS and a molecular weight of 567.76 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
PubChem CID90263739
Molecular FormulaC41H29NS
Molecular Weight567.76 g/mol
Exact Mass567.20
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc4sc5c6ccccc6ccc5c4c4ccccc34)cc21
InChIInChI=1S/C41H29NS/c1-41(2)35-19-11-10-16-30(35)31-23-21-28(24-36(31)41)42(27-13-4-3-5-14-27)37-25-38-39(33-18-9-8-17-32(33)37)34-22-20-26-12-6-7-15-29(26)40(34)43-38/h3-25H,1-2H3
InChIKeyBGEPIJDUCTYYOR-UHFFFAOYSA-N
XLogP12.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.76
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine with MolForge

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Related Compounds

N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 90263727
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine
CID 170216934
N-(9,9-dimethylfluoren-2-yl)-N-phenylpentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-10-amine
CID 167087586
9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-8-ylphenyl)-N-(3-phenylphenyl)fluoren-2-amine
CID 170043862
1-N-(9,9-dimethylfluoren-2-yl)-3-N-(3,5-diphenylphenyl)-5-[3-(3-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 122634341
2-N,4-N-bis(9,9-dimethylfluoren-2-yl)-2-N,4-N-diphenylchrysene-2,4-diamine
CID 170410631
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline
CID 150090867
N-(2-dibenzothiophen-4-yl-3-naphthalen-1-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 167293399
9,9-dimethyl-N-naphthalen-2-yl-N-(4-naphtho[1,2-b][1]benzothiol-4-ylphenyl)fluoren-2-amine
CID 177079863
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine
CID 162770192
N-(9,9-dimethylfluoren-2-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-1-amine
CID 146295016
1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine
CID 162490122

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine (CID 90263739) is N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc4sc5c6ccccc6ccc5c4c4ccccc34)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?
The InChIKey is BGEPIJDUCTYYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29NS/c1-41(2)35-19-11-10-16-30(35)31-23-21-28(24-36(31)41)42(27-13-4-3-5-14-27)37-25-38-39(33-18-9-8-17-32(33)37)34-22-20-26-12-6-7-15-29(26)40(34)43-38/h3-25H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine has a molecular weight of 567.76 g/mol, XLogP of 12.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine is sourced from PubChem (CID 90263739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).