6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine

C43H33NOS — CID 90263756

IUPAC6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine
SMILESCc1ccccc1N(c1cc2sc3c4ccccc4ccc3c2c2ccccc12)c1cccc2c1oc1c(C(C)(C)C)cccc12
InChIInChI=1S/C43H33NOS/c1-26-13-5-10-21-35(26)44(36-22-12-19-32-31-18-11-20-34(43(2,3)4)40(31)45-41(32)36)37-25-38-39(30-17-9-8-16-29(30)37)33-24-23-27-14-6-7-15-28(27)42(33)46-38/h5-25H,1-4H3
InChIKeySVWDWTDBJXRDFE-UHFFFAOYSA-N
MW611.81 g/mol
LogP13.34
Rot. Bonds3

About 6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine

6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine (PubChem CID 90263756) has the molecular formula C43H33NOS and a molecular weight of 611.81 g/mol. Its IUPAC name is 6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine.

Molecular Properties

Compound Name6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine
PubChem CID90263756
Molecular FormulaC43H33NOS
Molecular Weight611.81 g/mol
Exact Mass611.23
IUPAC Name6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine
SMILESCc1ccccc1N(c1cc2sc3c4ccccc4ccc3c2c2ccccc12)c1cccc2c1oc1c(C(C)(C)C)cccc12
InChIInChI=1S/C43H33NOS/c1-26-13-5-10-21-35(26)44(36-22-12-19-32-31-18-11-20-34(43(2,3)4)40(31)45-41(32)36)37-25-38-39(30-17-9-8-16-29(30)37)33-24-23-27-14-6-7-15-28(27)42(33)46-38/h5-25H,1-4H3
InChIKeySVWDWTDBJXRDFE-UHFFFAOYSA-N
XLogP13.34
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine with MolForge

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Related Compounds

6-tert-butyl-N-(4-methylphenyl)-N-(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-yl)dibenzofuran-4-amine
CID 90263755
N-(6-tert-butyldibenzofuran-4-yl)-N-(2-methylphenyl)-12-oxapentacyclo[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 90263082
9-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,20-N-bis(2-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,20-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-decaene-9,20-diamine;4-N,20-N-bis(2-methylphenyl)-4-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,4-N,20-N,20-N-tetraphenyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 163549638
9-N,15-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,15-N-bis(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263285
9-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,20-N-bis(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
CID 90263039
N-(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-yl)-N-(4-trimethylsilylphenyl)dibenzofuran-4-amine
CID 90263753
N-(6-tert-butyldibenzofuran-4-yl)-N-(4-methylphenyl)-12-oxapentacyclo[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 90263087
6-phenyl-N-(3-phenylphenyl)-N-(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-yl)dibenzofuran-4-amine
CID 90263760
1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
CID 148755949
CID 163469491
CID 163469491
8-N,23-N-bis(6-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155362543
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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine?
The IUPAC name of 6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine (CID 90263756) is 6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine.
What is the SMILES notation for 6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine?
The canonical SMILES for 6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine is Cc1ccccc1N(c1cc2sc3c4ccccc4ccc3c2c2ccccc12)c1cccc2c1oc1c(C(C)(C)C)cccc12.
What is the InChIKey of 6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine?
The InChIKey is SVWDWTDBJXRDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33NOS/c1-26-13-5-10-21-35(26)44(36-22-12-19-32-31-18-11-20-34(43(2,3)4)40(31)45-41(32)36)37-25-38-39(30-17-9-8-16-29(30)37)33-24-23-27-14-6-7-15-28(27)42(33)46-38/h5-25H,1-4H3.
What are the key properties of 6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine?
6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine has a molecular weight of 611.81 g/mol, XLogP of 13.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-(2-methylphenyl)-N-(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-yl)dibenzofuran-4-amine is sourced from PubChem (CID 90263756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).