N,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine

C96H81N3 — CID 159085119

IUPACN,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine
SMILESCCN(Cc1cc2ccccc2c2ccccc12)Cc1cc2ccccc2c2ccccc12.CCN(Cc1ccc2ccc3ccccc3c2c1)Cc1cc2ccccc2c2ccccc12.CCN(Cc1ccc2ccc3ccccc3c2c1)Cc1ccc2ccc3ccccc3c2c1
InChIInChI=1S/3C32H27N/c1-2-33(21-25-19-23-11-3-5-13-27(23)31-17-9-7-15-29(25)31)22-26-20-24-12-4-6-14-28(24)32-18-10-8-16-30(26)32;1-2-33(21-23-15-16-25-18-17-24-9-3-5-11-28(24)32(25)19-23)22-27-20-26-10-4-6-12-29(26)31-14-8-7-13-30(27)31;1-2-33(21-23-11-13-27-17-15-25-7-3-5-9-29(25)31(27)19-23)22-24-12-14-28-18-16-26-8-4-6-10-30(26)32(28)20-24/h3*3-20H,2,21-22H2,1H3
InChIKeyKBIVGGIQAFQGFZ-UHFFFAOYSA-N
MW1276.72 g/mol
LogP24.96
Rot. Bonds15

About N,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine

N,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine (PubChem CID 159085119) has the molecular formula C96H81N3 and a molecular weight of 1276.72 g/mol. Its IUPAC name is N,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine.

Molecular Properties

Compound NameN,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine
PubChem CID159085119
Molecular FormulaC96H81N3
Molecular Weight1276.72 g/mol
Exact Mass1275.64
IUPAC NameN,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine
SMILESCCN(Cc1cc2ccccc2c2ccccc12)Cc1cc2ccccc2c2ccccc12.CCN(Cc1ccc2ccc3ccccc3c2c1)Cc1cc2ccccc2c2ccccc12.CCN(Cc1ccc2ccc3ccccc3c2c1)Cc1ccc2ccc3ccccc3c2c1
InChIInChI=1S/3C32H27N/c1-2-33(21-25-19-23-11-3-5-13-27(23)31-17-9-7-15-29(25)31)22-26-20-24-12-4-6-14-28(24)32-18-10-8-16-30(26)32;1-2-33(21-23-15-16-25-18-17-24-9-3-5-11-28(24)32(25)19-23)22-27-20-26-10-4-6-12-29(26)31-14-8-7-13-30(27)31;1-2-33(21-23-11-13-27-17-15-25-7-3-5-9-29(25)31(27)19-23)22-24-12-14-28-18-16-26-8-4-6-10-30(26)32(28)20-24/h3*3-20H,2,21-22H2,1H3
InChIKeyKBIVGGIQAFQGFZ-UHFFFAOYSA-N
XLogP24.96
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001276.72
LogP ≤ 524.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(phenanthren-9-ylmethyl)phenanthrene
CID 161235111
10-ethylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 90794519
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene
CID 123325766
3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 101274388
butane;chrysene;ethane
CID 143984277
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
N,N-bis[(9-ethylcarbazol-3-yl)methyl]ethanamine
CID 160567842
N-[[6-(diethylaminomethyl)naphthalen-1-yl]methyl]formamide
CID 87736571
N-[(4-tert-butylphenyl)methyl]-N-[(4-fluoronaphthalen-1-yl)methyl]ethanamine
CID 19893359
naphtho[1,2-b]phenanthrene
CID 5889

Frequently Asked Questions

What is the IUPAC name of N,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine?
The IUPAC name of N,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine (CID 159085119) is N,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine.
What is the SMILES notation for N,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine?
The canonical SMILES for N,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine is CCN(Cc1cc2ccccc2c2ccccc12)Cc1cc2ccccc2c2ccccc12.CCN(Cc1ccc2ccc3ccccc3c2c1)Cc1cc2ccccc2c2ccccc12.CCN(Cc1ccc2ccc3ccccc3c2c1)Cc1ccc2ccc3ccccc3c2c1.
What is the InChIKey of N,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine?
The InChIKey is KBIVGGIQAFQGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C32H27N/c1-2-33(21-25-19-23-11-3-5-13-27(23)31-17-9-7-15-29(25)31)22-26-20-24-12-4-6-14-28(24)32-18-10-8-16-30(26)32;1-2-33(21-23-15-16-25-18-17-24-9-3-5-11-28(24)32(25)19-23)22-27-20-26-10-4-6-12-29(26)31-14-8-7-13-30(27)31;1-2-33(21-23-11-13-27-17-15-25-7-3-5-9-29(25)31(27)19-23)22-24-12-14-28-18-16-26-8-4-6-10-30(26)32(28)20-24/h3*3-20H,2,21-22H2,1H3.
What are the key properties of N,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine?
N,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine has a molecular weight of 1276.72 g/mol, XLogP of 24.96, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine is sourced from PubChem (CID 159085119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).