N-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine

C49H79NS2 — CID 165010045

IUPACN-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
SMILESC1CCC(N(C2CCCC3C4CCC5SC6CCCCC6C5C4SC32)C2CCCC3C2C2CCCCC2C3(C2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/C49H79NS2/c1-4-16-32(17-5-1)49(33-18-6-2-7-19-33)39-25-12-10-22-37(39)45-40(49)26-15-27-41(45)50(34-20-8-3-9-21-34)42-28-14-24-35-36-30-31-44-46(48(36)52-47(35)42)38-23-11-13-29-43(38)51-44/h32-48H,1-31H2
InChIKeyPFCZXAOLMBHNFC-UHFFFAOYSA-N
MW746.31 g/mol
LogP13.73
Rot. Bonds5

About N-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine

N-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine (PubChem CID 165010045) has the molecular formula C49H79NS2 and a molecular weight of 746.31 g/mol. Its IUPAC name is N-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine.

Molecular Properties

Compound NameN-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
PubChem CID165010045
Molecular FormulaC49H79NS2
Molecular Weight746.31 g/mol
Exact Mass745.57
IUPAC NameN-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
SMILESC1CCC(N(C2CCCC3C4CCC5SC6CCCCC6C5C4SC32)C2CCCC3C2C2CCCCC2C3(C2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/C49H79NS2/c1-4-16-32(17-5-1)49(33-18-6-2-7-19-33)39-25-12-10-22-37(39)45-40(49)26-15-27-41(45)50(34-20-8-3-9-21-34)42-28-14-24-35-36-30-31-44-46(48(36)52-47(35)42)38-23-11-13-29-43(38)51-44/h32-48H,1-31H2
InChIKeyPFCZXAOLMBHNFC-UHFFFAOYSA-N
XLogP13.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.31
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine with MolForge

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Launch Full Analysis

Related Compounds

N-cyclohexyl-N-(9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-4'-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165073557
N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)-N-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine
CID 165073558
N-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-2'-amine
CID 165000916
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 164988265
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)-N-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine
CID 165080182
N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine
CID 165030100
N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine
CID 164976824
N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-amine
CID 165018760
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-amine
CID 164967103
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-amine
CID 165008103
N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine;N,N-bis(4-cyclohexylcyclohexyl)-2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine;4-cyclohexyl-N-(4-cyclohexylcyclohexyl)-N-[4-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexyl]cyclohexan-1-amine
CID 165039625
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine
CID 165086723

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?
The IUPAC name of N-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine (CID 165010045) is N-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine.
What is the SMILES notation for N-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?
The canonical SMILES for N-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine is C1CCC(N(C2CCCC3C4CCC5SC6CCCCC6C5C4SC32)C2CCCC3C2C2CCCCC2C3(C2CCCCC2)C2CCCCC2)CC1.
What is the InChIKey of N-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?
The InChIKey is PFCZXAOLMBHNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H79NS2/c1-4-16-32(17-5-1)49(33-18-6-2-7-19-33)39-25-12-10-22-37(39)45-40(49)26-15-27-41(45)50(34-20-8-3-9-21-34)42-28-14-24-35-36-30-31-44-46(48(36)52-47(35)42)38-23-11-13-29-43(38)51-44/h32-48H,1-31H2.
What are the key properties of N-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?
N-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine has a molecular weight of 746.31 g/mol, XLogP of 13.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-4-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine is sourced from PubChem (CID 165010045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).